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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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/H76-4279886f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H76-4279886f/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACGU_ curr_seq: _ACGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACGU chainId: B, chainSeq: ACGUGUGUGUGUGUGUGUGUG 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: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 659.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531931 (E_RNA) where: Base-Base interactions energy: -2.160 where: short stacking energy: -2.160 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: 758.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -392.686243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.686243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.731926 (E_RNA) where: Base-Base interactions energy: -278.438 where: short stacking energy: -102.920 Base-Backbone interact. energy: -0.041 local terms energy: -120.494573 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -354.408627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.408627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.371065 (E_RNA) where: Base-Base interactions energy: -255.358 where: short stacking energy: -90.644 Base-Backbone interact. energy: 1.143 local terms energy: -109.347491 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 8.962 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -374.948869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.948869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624094 (E_RNA) where: Base-Base interactions energy: -267.105 where: short stacking energy: -83.038 Base-Backbone interact. energy: -0.310 local terms energy: -114.712220 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -380.710623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.710623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.837652 (E_RNA) where: Base-Base interactions energy: -285.047 where: short stacking energy: -99.297 Base-Backbone interact. energy: -0.385 local terms energy: -102.534957 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -370.397557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.397557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.372808 (E_RNA) where: Base-Base interactions energy: -269.670 where: short stacking energy: -107.767 Base-Backbone interact. energy: 0.197 local terms energy: -121.899624 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 20.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -304.769611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.769611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.317084 (E_RNA) where: Base-Base interactions energy: -204.687 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.102 local terms energy: -110.973377 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -321.618538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.618538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.998023 (E_RNA) where: Base-Base interactions energy: -238.191 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.398 local terms energy: -104.409747 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 21.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -285.791579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.791579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.545891 (E_RNA) where: Base-Base interactions energy: -206.815 where: short stacking energy: -90.637 Base-Backbone interact. energy: -0.886 local terms energy: -106.843937 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 28.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -322.794283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.794283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.692054 (E_RNA) where: Base-Base interactions energy: -236.251 where: short stacking energy: -89.836 Base-Backbone interact. energy: -1.106 local terms energy: -96.335285 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -346.270881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.270881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.192285 (E_RNA) where: Base-Base interactions energy: -253.814 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.242 local terms energy: -104.137100 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 11.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -441.671747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.671747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.185100 (E_RNA) where: Base-Base interactions energy: -326.254 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.248 local terms energy: -121.221105 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -423.124499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.124499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.487042 (E_RNA) where: Base-Base interactions energy: -322.207 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.671 local terms energy: -107.516239 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -395.785025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.785025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.178868 (E_RNA) where: Base-Base interactions energy: -293.592 where: short stacking energy: -96.456 Base-Backbone interact. energy: 2.003 local terms energy: -111.998310 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -402.603517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.603517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.800893 (E_RNA) where: Base-Base interactions energy: -289.705 where: short stacking energy: -106.655 Base-Backbone interact. energy: -0.264 local terms energy: -123.937872 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 11.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -406.435988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.435988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.114412 (E_RNA) where: Base-Base interactions energy: -295.056 where: short stacking energy: -114.247 Base-Backbone interact. energy: -0.668 local terms energy: -123.149237 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 11.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -396.998326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.998326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.562447 (E_RNA) where: Base-Base interactions energy: -283.559 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.096 local terms energy: -119.356987 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -367.200798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.200798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.858545 (E_RNA) where: Base-Base interactions energy: -276.340 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.150 local terms energy: -104.817347 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 11.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -357.470407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.470407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.821311 (E_RNA) where: Base-Base interactions energy: -249.045 where: short stacking energy: -99.421 Base-Backbone interact. energy: 0.336 local terms energy: -117.112054 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 8.351 (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: 3 Temperature: 1.300000 Total energy: -290.976232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.976232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.952957 (E_RNA) where: Base-Base interactions energy: -213.798 where: short stacking energy: -88.117 Base-Backbone interact. energy: 1.204 local terms energy: -97.750993 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 18.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -367.163563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.163563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.521056 (E_RNA) where: Base-Base interactions energy: -278.627 where: short stacking energy: -96.671 Base-Backbone interact. energy: 0.055 local terms energy: -94.949259 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -423.651522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.651522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.497384 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.657 local terms energy: -107.975239 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -462.448622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.787915 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.249 local terms energy: -126.324853 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -441.879595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.879595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.490866 (E_RNA) where: Base-Base interactions energy: -330.787 where: short stacking energy: -119.138 Base-Backbone interact. energy: -0.503 local terms energy: -119.200892 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -392.565338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.565338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.853912 (E_RNA) where: Base-Base interactions energy: -300.020 where: short stacking energy: -101.145 Base-Backbone interact. energy: 0.674 local terms energy: -103.508174 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 10.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -405.254797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.254797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.743441 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.349 local terms energy: -112.030523 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -412.859103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.235334 (E_RNA) where: Base-Base interactions energy: -306.770 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.400 local terms energy: -118.634577 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 11.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -377.119960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.119960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.081439 (E_RNA) where: Base-Base interactions energy: -278.986 where: short stacking energy: -105.362 Base-Backbone interact. energy: -0.378 local terms energy: -110.717392 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 12.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -345.969391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.969391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.438498 (E_RNA) where: Base-Base interactions energy: -248.582 where: short stacking energy: -96.885 Base-Backbone interact. energy: -0.530 local terms energy: -115.326312 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 18.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -374.071580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.071580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.899490 (E_RNA) where: Base-Base interactions energy: -284.323 where: short stacking energy: -99.126 Base-Backbone interact. energy: -0.960 local terms energy: -98.617332 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -300.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.928387 (E_RNA) where: Base-Base interactions energy: -211.511 where: short stacking energy: -94.720 Base-Backbone interact. energy: 1.157 local terms energy: -111.574635 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 21.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -432.372191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.372191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.969655 (E_RNA) where: Base-Base interactions energy: -316.484 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.514 local terms energy: -123.190345 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -473.390761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.390761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.621799 (E_RNA) where: Base-Base interactions energy: -352.973 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.764 local terms energy: -128.884460 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -447.874072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.874072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.331162 (E_RNA) where: Base-Base interactions energy: -331.245 where: short stacking energy: -116.955 Base-Backbone interact. energy: -0.594 local terms energy: -122.491436 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -439.173725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.173725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.371441 (E_RNA) where: Base-Base interactions energy: -330.092 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.884 local terms energy: -114.395120 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -425.381652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.381652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.507405 (E_RNA) where: Base-Base interactions energy: -320.268 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.344 local terms energy: -113.754241 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -420.147643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.147643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.407452 (E_RNA) where: Base-Base interactions energy: -311.319 where: short stacking energy: -119.011 Base-Backbone interact. energy: 1.015 local terms energy: -118.103071 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -384.358100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.358100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.407105 (E_RNA) where: Base-Base interactions energy: -292.115 where: short stacking energy: -109.796 Base-Backbone interact. energy: -0.214 local terms energy: -101.078306 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 9.049 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -372.413292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.413292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.575168 (E_RNA) where: Base-Base interactions energy: -267.271 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.407 local terms energy: -113.897006 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -352.351956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.351956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.769656 (E_RNA) where: Base-Base interactions energy: -247.961 where: short stacking energy: -94.139 Base-Backbone interact. energy: -0.800 local terms energy: -111.008424 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 7.418 (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: 5 Temperature: 1.350000 Total energy: -310.185588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.185588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.882760 (E_RNA) where: Base-Base interactions energy: -217.822 where: short stacking energy: -80.621 Base-Backbone interact. energy: -1.037 local terms energy: -105.023235 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 13.697 (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: 6 Temperature: 0.900000 Total energy: -477.892365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.892365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.944471 (E_RNA) where: Base-Base interactions energy: -357.932 where: short stacking energy: -130.699 Base-Backbone interact. energy: -0.845 local terms energy: -128.168003 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 9.052 (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: 6 Temperature: 0.950000 Total energy: -439.502582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.502582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.757794 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.318 local terms energy: -114.320551 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -451.967546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.967546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.348758 (E_RNA) where: Base-Base interactions energy: -334.792 where: short stacking energy: -116.505 Base-Backbone interact. energy: -1.288 local terms energy: -124.268426 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 8.381 (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: 6 Temperature: 1.050000 Total energy: -451.297487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.297487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.773715 (E_RNA) where: Base-Base interactions energy: -337.335 where: short stacking energy: -127.226 Base-Backbone interact. energy: 1.528 local terms energy: -123.967076 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -460.857597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.857597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.429846 (E_RNA) where: Base-Base interactions energy: -357.101 where: short stacking energy: -129.079 Base-Backbone interact. energy: -0.448 local terms energy: -107.935805 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -432.680971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.680971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.110819 (E_RNA) where: Base-Base interactions energy: -317.625 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.008 local terms energy: -120.477604 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 5.430 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -390.423317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.423317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.219350 (E_RNA) where: Base-Base interactions energy: -281.190 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.202 local terms energy: -118.921056 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -390.990862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.990862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.264738 (E_RNA) where: Base-Base interactions energy: -291.270 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.881 local terms energy: -110.113365 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -332.791221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.791221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.248439 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -86.001 Base-Backbone interact. energy: -0.585 local terms energy: -102.556031 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -367.260118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.260118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.635468 (E_RNA) where: Base-Base interactions energy: -282.821 where: short stacking energy: -105.942 Base-Backbone interact. energy: 1.160 local terms energy: -94.973921 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 9.375 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -488.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.226933 (E_RNA) where: Base-Base interactions energy: -358.862 where: short stacking energy: -128.194 Base-Backbone interact. energy: 1.102 local terms energy: -141.466963 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 10.892 (S_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: 7 Temperature: 0.950000 Total energy: -464.562600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.562600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.885288 (E_RNA) where: Base-Base interactions energy: -349.279 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.882 local terms energy: -123.723804 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -453.870513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.870513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.301547 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -122.692 Base-Backbone interact. energy: -0.235 local terms energy: -125.629041 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -484.629027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.629027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843228 (E_RNA) where: Base-Base interactions energy: -372.176 where: short stacking energy: -149.092 Base-Backbone interact. energy: 0.056 local terms energy: -120.723316 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -440.595115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.595115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.315699 (E_RNA) where: Base-Base interactions energy: -328.981 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.577 local terms energy: -126.757616 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 15.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -431.389956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.389956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.823684 (E_RNA) where: Base-Base interactions energy: -321.883 where: short stacking energy: -128.690 Base-Backbone interact. energy: 0.993 local terms energy: -120.934321 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 10.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -408.580465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.580465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.926910 (E_RNA) where: Base-Base interactions energy: -304.489 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.176 local terms energy: -110.261576 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 6.346 (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: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -414.638239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.638239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.275809 (E_RNA) where: Base-Base interactions energy: -312.569 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.291 local terms energy: -106.415371 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 4.638 (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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -366.745354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.745354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.418594 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -101.324 Base-Backbone interact. energy: -3.179 local terms energy: -115.655618 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -378.118389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.658303 (E_RNA) where: Base-Base interactions energy: -283.868 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.216 local terms energy: -110.574285 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 16.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -491.092665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.092665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.830135 (E_RNA) where: Base-Base interactions energy: -359.449 where: short stacking energy: -141.674 Base-Backbone interact. energy: 0.043 local terms energy: -142.424280 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 10.737 (S_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: 8 Temperature: 0.950000 Total energy: -479.900585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.900585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419457 (E_RNA) where: Base-Base interactions energy: -364.878 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.441 local terms energy: -120.099793 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -510.400735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.400735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.357757 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -147.892 Base-Backbone interact. energy: 0.539 local terms energy: -149.320257 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -444.821781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.821781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.178474 (E_RNA) where: Base-Base interactions energy: -332.410 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.125 local terms energy: -119.642797 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -454.416502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.416502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.648004 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -132.083 Base-Backbone interact. energy: 0.413 local terms energy: -126.512625 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 13.232 (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: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -424.838538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.838538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.648640 (E_RNA) where: Base-Base interactions energy: -315.374 where: short stacking energy: -123.397 Base-Backbone interact. energy: -0.128 local terms energy: -118.146561 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -452.096618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.096618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.785790 (E_RNA) where: Base-Base interactions energy: -322.916 where: short stacking energy: -119.778 Base-Backbone interact. energy: -0.558 local terms energy: -134.743529 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -473.143530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.143530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048196 (E_RNA) where: Base-Base interactions energy: -339.115 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.017 local terms energy: -140.916180 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -389.460493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.460493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.532117 (E_RNA) where: Base-Base interactions energy: -308.325 where: short stacking energy: -112.142 Base-Backbone interact. energy: 3.143 local terms energy: -98.349855 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 14.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -356.920172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.920172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.007409 (E_RNA) where: Base-Base interactions energy: -276.504 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.158 local terms energy: -87.344758 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -487.572130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.682945 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.018 local terms energy: -132.030123 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -510.421709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.959224 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -145.240 Base-Backbone interact. energy: -1.088 local terms energy: -153.460567 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -482.896365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.896365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.294171 (E_RNA) where: Base-Base interactions energy: -361.112 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.649 local terms energy: -127.533304 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -470.624702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.624702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.330244 (E_RNA) where: Base-Base interactions energy: -343.402 where: short stacking energy: -119.458 Base-Backbone interact. energy: -0.680 local terms energy: -130.247902 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -440.455899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.455899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.545828 (E_RNA) where: Base-Base interactions energy: -322.668 where: short stacking energy: -116.094 Base-Backbone interact. energy: -0.030 local terms energy: -121.847981 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -456.350825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.017165 (E_RNA) where: Base-Base interactions energy: -335.657 where: short stacking energy: -128.748 Base-Backbone interact. energy: 2.512 local terms energy: -125.871591 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -417.706169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.706169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.804661 (E_RNA) where: Base-Base interactions energy: -294.217 where: short stacking energy: -123.219 Base-Backbone interact. energy: -1.607 local terms energy: -132.980297 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -474.271403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.271403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.274225 (E_RNA) where: Base-Base interactions energy: -349.706 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.071 local terms energy: -130.497318 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -391.368981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.368981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.827468 (E_RNA) where: Base-Base interactions energy: -299.892 where: short stacking energy: -100.068 Base-Backbone interact. energy: 0.169 local terms energy: -102.104023 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 10.458 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -360.254051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.254051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.567273 (E_RNA) where: Base-Base interactions energy: -268.299 where: short stacking energy: -94.414 Base-Backbone interact. energy: -0.442 local terms energy: -99.912938 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 8.313 (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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -516.412919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.472233 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.012 local terms energy: -149.254674 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -477.470404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.470404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.699664 (E_RNA) where: Base-Base interactions energy: -363.905 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.086 local terms energy: -123.707858 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 10.229 (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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -491.003793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.003793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.196249 (E_RNA) where: Base-Base interactions energy: -362.448 where: short stacking energy: -140.806 Base-Backbone interact. energy: 0.045 local terms energy: -136.793521 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -483.304835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.304835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392879 (E_RNA) where: Base-Base interactions energy: -363.538 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.412 local terms energy: -126.442770 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 7.088 (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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -466.798652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.798652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.063212 (E_RNA) where: Base-Base interactions energy: -340.062 where: short stacking energy: -124.056 Base-Backbone interact. energy: -0.745 local terms energy: -130.256423 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -430.714006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.714006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.319520 (E_RNA) where: Base-Base interactions energy: -321.229 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.093 local terms energy: -114.997650 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 5.606 (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: 10 Temperature: 1.200000 Total energy: -482.223114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.223114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.647751 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -133.297 Base-Backbone interact. energy: -0.343 local terms energy: -136.207286 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -384.169421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.169421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.926815 (E_RNA) where: Base-Base interactions energy: -285.663 where: short stacking energy: -107.885 Base-Backbone interact. energy: -0.216 local terms energy: -110.047663 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 11.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -380.932217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.932217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.470237 (E_RNA) where: Base-Base interactions energy: -272.530 where: short stacking energy: -99.085 Base-Backbone interact. energy: 0.874 local terms energy: -125.813975 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 16.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -337.934699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.934699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.498064 (E_RNA) where: Base-Base interactions energy: -250.629 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.027 local terms energy: -95.842281 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -1.718 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 8.563 (S_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: 11 Temperature: 0.900000 Total energy: -520.132186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751000 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.013 local terms energy: -134.938414 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -498.410471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.410471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.197100 (E_RNA) where: Base-Base interactions energy: -363.891 where: short stacking energy: -146.518 Base-Backbone interact. energy: -2.053 local terms energy: -144.252793 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 11.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -480.505530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.505530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579925 (E_RNA) where: Base-Base interactions energy: -355.097 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.892 local terms energy: -134.591202 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -478.049610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.049610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.953526 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.460 local terms energy: -136.315097 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -503.201725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.810269 (E_RNA) where: Base-Base interactions energy: -365.101 where: short stacking energy: -131.873 Base-Backbone interact. energy: -0.068 local terms energy: -140.641021 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -494.745528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.745528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.187935 (E_RNA) where: Base-Base interactions energy: -367.816 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.842 local terms energy: -129.530599 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -421.289003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.289003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.213193 (E_RNA) where: Base-Base interactions energy: -317.310 where: short stacking energy: -111.204 Base-Backbone interact. energy: -1.248 local terms energy: -111.655127 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 8.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -369.416620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.416620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.640938 (E_RNA) where: Base-Base interactions energy: -284.881 where: short stacking energy: -111.822 Base-Backbone interact. energy: -2.541 local terms energy: -98.219046 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 16.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -347.037041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.037041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.839774 (E_RNA) where: Base-Base interactions energy: -251.099 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.194 local terms energy: -111.547238 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 15.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -363.724834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.724834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.465059 (E_RNA) where: Base-Base interactions energy: -267.587 where: short stacking energy: -92.989 Base-Backbone interact. energy: 1.273 local terms energy: -104.151576 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -525.744812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.744812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.468416 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.007 local terms energy: -153.677898 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -532.085443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.084179 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.808 local terms energy: -154.888531 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -486.967204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.967204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007148 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -131.127 Base-Backbone interact. energy: 0.209 local terms energy: -140.579962 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 9.040 (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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -465.797066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.797066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.548513 (E_RNA) where: Base-Base interactions energy: -346.824 where: short stacking energy: -131.995 Base-Backbone interact. energy: -1.030 local terms energy: -128.695057 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 10.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -498.907677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.907677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.759508 (E_RNA) where: Base-Base interactions energy: -363.517 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.067 local terms energy: -139.175839 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -38.169 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -476.515292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.515292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.357857 (E_RNA) where: Base-Base interactions energy: -347.850 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.120 local terms energy: -130.387275 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -428.475551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.475551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236784 (E_RNA) where: Base-Base interactions energy: -308.622 where: short stacking energy: -110.815 Base-Backbone interact. energy: -0.236 local terms energy: -129.378616 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 9.761 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -411.873492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.873492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.113555 (E_RNA) where: Base-Base interactions energy: -313.880 where: short stacking energy: -119.142 Base-Backbone interact. energy: -0.015 local terms energy: -111.430357 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 12.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -415.614579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.614579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.265267 (E_RNA) where: Base-Base interactions energy: -304.620 where: short stacking energy: -114.168 Base-Backbone interact. energy: 1.587 local terms energy: -121.231404 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -363.242682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.242682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.936775 (E_RNA) where: Base-Base interactions energy: -254.671 where: short stacking energy: -85.231 Base-Backbone interact. energy: 0.692 local terms energy: -116.957978 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 7.694 (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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -522.797651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.797651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.758334 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.080 local terms energy: -142.390478 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -38.900 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -507.029346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.029346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712342 (E_RNA) where: Base-Base interactions energy: -369.428 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.043 local terms energy: -149.240820 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 11.683 (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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -521.274874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.274874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.982619 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -140.527 Base-Backbone interact. energy: -1.021 local terms energy: -146.139894 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 7.708 (S_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: 13 Temperature: 1.050000 Total energy: -492.415570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.325895 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.213 local terms energy: -143.003580 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 5.910 (S_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: 13 Temperature: 1.100000 Total energy: -460.980207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.980207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.333250 (E_RNA) where: Base-Base interactions energy: -348.321 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.600 local terms energy: -117.663933 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -483.683286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.683286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.036801 (E_RNA) where: Base-Base interactions energy: -352.671 where: short stacking energy: -128.784 Base-Backbone interact. energy: 0.722 local terms energy: -133.086948 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -403.453256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.453256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.171150 (E_RNA) where: Base-Base interactions energy: -294.476 where: short stacking energy: -113.378 Base-Backbone interact. energy: -0.190 local terms energy: -118.505485 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -397.566732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.566732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.900308 (E_RNA) where: Base-Base interactions energy: -297.504 where: short stacking energy: -108.528 Base-Backbone interact. energy: -1.425 local terms energy: -110.072425 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 10.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -381.379227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.379227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.543578 (E_RNA) where: Base-Base interactions energy: -284.599 where: short stacking energy: -97.643 Base-Backbone interact. energy: 1.744 local terms energy: -106.798203 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -318.393764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.393764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.347312 (E_RNA) where: Base-Base interactions energy: -230.003 where: short stacking energy: -88.055 Base-Backbone interact. energy: 1.909 local terms energy: -102.252981 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 11.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -538.899591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.899591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.719280 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.235 local terms energy: -148.735746 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -522.764195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.764195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.545588 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -152.718 Base-Backbone interact. energy: 1.283 local terms energy: -137.655278 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 11.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -517.156177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.156177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151035 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -149.221 Base-Backbone interact. energy: 0.457 local terms energy: -138.163865 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -40.708 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: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -484.051928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.051928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.963631 (E_RNA) where: Base-Base interactions energy: -349.509 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.005 local terms energy: -136.450332 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 1.912 (S_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: -501.990317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.990317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.413186 (E_RNA) where: Base-Base interactions energy: -369.331 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.082 local terms energy: -136.000274 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -444.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.274548 (E_RNA) where: Base-Base interactions energy: -329.279 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.298 local terms energy: -122.751994 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -440.674147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.928742 (E_RNA) where: Base-Base interactions energy: -337.380 where: short stacking energy: -126.087 Base-Backbone interact. energy: 2.716 local terms energy: -110.564084 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -411.484711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.484711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.191845 (E_RNA) where: Base-Base interactions energy: -308.032 where: short stacking energy: -110.712 Base-Backbone interact. energy: -0.654 local terms energy: -114.505644 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 11.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -394.484151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.484151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.432149 (E_RNA) where: Base-Base interactions energy: -297.318 where: short stacking energy: -122.861 Base-Backbone interact. energy: -0.170 local terms energy: -108.944195 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -380.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.545879 (E_RNA) where: Base-Base interactions energy: -277.220 where: short stacking energy: -98.846 Base-Backbone interact. energy: -0.956 local terms energy: -110.370269 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -535.060163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.060163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.145278 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.108 local terms energy: -146.060129 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -533.427675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.427675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.920372 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.037 local terms energy: -143.651277 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -40.653 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -532.771913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.058549 (E_RNA) where: Base-Base interactions energy: -399.684 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.002 local terms energy: -142.372439 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -514.931732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.931732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.972254 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -136.277 Base-Backbone interact. energy: 2.549 local terms energy: -144.975164 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -500.427476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.427476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.739919 (E_RNA) where: Base-Base interactions energy: -369.494 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.134 local terms energy: -135.112729 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -462.080718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.080718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.963345 (E_RNA) where: Base-Base interactions energy: -348.497 where: short stacking energy: -128.569 Base-Backbone interact. energy: 0.332 local terms energy: -116.798738 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -434.461723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.461723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.785032 (E_RNA) where: Base-Base interactions energy: -313.424 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.893 local terms energy: -125.468346 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -396.287057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.287057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.463345 (E_RNA) where: Base-Base interactions energy: -293.453 where: short stacking energy: -114.628 Base-Backbone interact. energy: -0.778 local terms energy: -112.232246 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -31.139 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: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -406.103706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.103706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.469870 (E_RNA) where: Base-Base interactions energy: -296.191 where: short stacking energy: -103.467 Base-Backbone interact. energy: 0.211 local terms energy: -114.489712 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -440.636290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.636290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.916807 (E_RNA) where: Base-Base interactions energy: -330.494 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.045 local terms energy: -112.377121 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 2.281 (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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -543.715056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.715056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811352 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -149.974 Base-Backbone interact. energy: -0.057 local terms energy: -137.604895 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -531.714794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560342 (E_RNA) where: Base-Base interactions energy: -380.800 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.912 local terms energy: -156.848638 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -40.164 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: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -514.163173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.163173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.277125 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.125 local terms energy: -142.442654 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -536.841575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.841575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.354300 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.000 local terms energy: -161.616811 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 11.513 (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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -495.391932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.391932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.168302 (E_RNA) where: Base-Base interactions energy: -363.362 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.090 local terms energy: -135.716770 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -466.259618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.259618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.375707 (E_RNA) where: Base-Base interactions energy: -345.452 where: short stacking energy: -126.678 Base-Backbone interact. energy: -0.430 local terms energy: -124.625252 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -418.686072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.686072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.304064 (E_RNA) where: Base-Base interactions energy: -307.515 where: short stacking energy: -114.093 Base-Backbone interact. energy: 0.035 local terms energy: -119.824046 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 8.618 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -437.053918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.053918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.003407 (E_RNA) where: Base-Base interactions energy: -321.307 where: short stacking energy: -112.507 Base-Backbone interact. energy: 1.033 local terms energy: -120.729337 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -422.494151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.494151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.117897 (E_RNA) where: Base-Base interactions energy: -320.424 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.021 local terms energy: -107.673331 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -374.318454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.318454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.817754 (E_RNA) where: Base-Base interactions energy: -267.007 where: short stacking energy: -108.986 Base-Backbone interact. energy: -0.036 local terms energy: -119.774934 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 12.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -543.677622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.677622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.257429 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.331 local terms energy: -156.925367 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -525.703286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.703286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.667976 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -149.594 Base-Backbone interact. energy: -1.100 local terms energy: -147.662222 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 8.965 (S_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: 17 Temperature: 1.000000 Total energy: -521.623515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.623515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138526 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -146.068 Base-Backbone interact. energy: 0.367 local terms energy: -136.268347 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -38.518 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -521.715350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.715350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180043 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.122 local terms energy: -147.231001 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 14.465 (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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -501.832253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.832253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.894661 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -139.552 Base-Backbone interact. energy: 0.113 local terms energy: -136.208965 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -502.712226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.712226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.115865 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.089 local terms energy: -131.367637 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -436.067085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.067085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.620150 (E_RNA) where: Base-Base interactions energy: -322.752 where: short stacking energy: -114.375 Base-Backbone interact. energy: -0.281 local terms energy: -123.586755 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -453.806791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.806791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.696041 (E_RNA) where: Base-Base interactions energy: -334.789 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.070 local terms energy: -124.836759 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -453.075687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.075687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.454439 (E_RNA) where: Base-Base interactions energy: -346.519 where: short stacking energy: -125.410 Base-Backbone interact. energy: 3.642 local terms energy: -119.768289 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -439.112058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.112058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.707491 (E_RNA) where: Base-Base interactions energy: -321.590 where: short stacking energy: -124.997 Base-Backbone interact. energy: -0.294 local terms energy: -131.823196 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 14.595 (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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -554.223052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.210349 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.265 local terms energy: -153.960085 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -536.164832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.728515 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.933 local terms energy: -149.151778 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 4.564 (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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -544.055680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.055680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226079 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.157 local terms energy: -154.850250 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 14.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -526.722258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.722258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.902669 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.409 local terms energy: -147.041311 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -492.911967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.911967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.965894 (E_RNA) where: Base-Base interactions energy: -353.356 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.154 local terms energy: -141.455503 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -493.028957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.028957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.497471 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -135.295 Base-Backbone interact. energy: -1.225 local terms energy: -137.031763 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -495.452773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.452773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.415535 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.428 local terms energy: -139.134001 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -458.400423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.400423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.224525 (E_RNA) where: Base-Base interactions energy: -332.144 where: short stacking energy: -115.424 Base-Backbone interact. energy: -0.745 local terms energy: -128.334953 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -453.283330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.283330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.011397 (E_RNA) where: Base-Base interactions energy: -350.099 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.566 local terms energy: -116.346280 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 13.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -435.010247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.010247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.571242 (E_RNA) where: Base-Base interactions energy: -332.412 where: short stacking energy: -117.629 Base-Backbone interact. energy: 1.403 local terms energy: -106.562354 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -556.628511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.466002 (E_RNA) where: Base-Base interactions energy: -404.958 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.870 local terms energy: -151.637553 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -550.314114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.314114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230211 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.181 local terms energy: -150.943686 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 11.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -544.918884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.918884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885737 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.417 local terms energy: -152.309188 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 1.967 (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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -513.065722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.065722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224551 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -141.185 Base-Backbone interact. energy: 1.229 local terms energy: -145.175112 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -498.695206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.695206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.895934 (E_RNA) where: Base-Base interactions energy: -370.304 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.187 local terms energy: -137.404515 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -39.857 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: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -500.778583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.778583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624994 (E_RNA) where: Base-Base interactions energy: -360.573 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.261 local terms energy: -148.791252 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 8.846 (S_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: 19 Temperature: 1.200000 Total energy: -479.895703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.895703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.133105 (E_RNA) where: Base-Base interactions energy: -359.257 where: short stacking energy: -130.830 Base-Backbone interact. energy: -0.983 local terms energy: -122.892946 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -470.025486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.025486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.815984 (E_RNA) where: Base-Base interactions energy: -357.777 where: short stacking energy: -132.218 Base-Backbone interact. energy: 0.102 local terms energy: -127.141630 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 14.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -451.001344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.001344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.437397 (E_RNA) where: Base-Base interactions energy: -328.708 where: short stacking energy: -119.995 Base-Backbone interact. energy: -0.326 local terms energy: -130.403408 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -433.642281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.642281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.164193 (E_RNA) where: Base-Base interactions energy: -327.789 where: short stacking energy: -114.766 Base-Backbone interact. energy: -0.774 local terms energy: -106.723579 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -557.413796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253573 (E_RNA) where: Base-Base interactions energy: -407.236 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.157 local terms energy: -150.860899 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -554.390412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388281 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.105 local terms energy: -153.576878 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 13.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -549.869897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.435392 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.790 local terms energy: -148.224716 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -512.530588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.530588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.203644 (E_RNA) where: Base-Base interactions energy: -378.229 where: short stacking energy: -141.843 Base-Backbone interact. energy: -1.155 local terms energy: -135.819649 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -512.116619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.116619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779528 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -143.388 Base-Backbone interact. energy: -0.243 local terms energy: -135.905090 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -497.317304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.317304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.767556 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.018 local terms energy: -137.990150 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -473.262769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.262769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.691708 (E_RNA) where: Base-Base interactions energy: -346.107 where: short stacking energy: -130.933 Base-Backbone interact. energy: -1.202 local terms energy: -130.382912 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -453.106115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.106115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.168139 (E_RNA) where: Base-Base interactions energy: -355.045 where: short stacking energy: -141.979 Base-Backbone interact. energy: 0.075 local terms energy: -108.198748 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -456.154907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.154907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086409 (E_RNA) where: Base-Base interactions energy: -342.495 where: short stacking energy: -116.229 Base-Backbone interact. energy: -1.465 local terms energy: -115.235937 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -436.835652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.835652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.339502 (E_RNA) where: Base-Base interactions energy: -331.857 where: short stacking energy: -127.327 Base-Backbone interact. energy: 1.973 local terms energy: -111.455187 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -556.976691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216987 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.192 local terms energy: -151.576102 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -553.418668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.418668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812924 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.115 local terms energy: -145.925840 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 13.394 (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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -535.040475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.040475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250388 (E_RNA) where: Base-Base interactions energy: -395.679 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.526 local terms energy: -146.610047 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -533.404493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.855520 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.263 local terms energy: -155.366404 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 6.451 (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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -502.107197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.107197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.069374 (E_RNA) where: Base-Base interactions energy: -367.074 where: short stacking energy: -140.083 Base-Backbone interact. energy: -0.691 local terms energy: -136.303987 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -501.756259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.756259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.335209 (E_RNA) where: Base-Base interactions energy: -366.463 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.011 local terms energy: -137.861085 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -477.321309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.321309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.607392 (E_RNA) where: Base-Base interactions energy: -350.266 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.848 local terms energy: -130.493422 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -449.391537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.391537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.079727 (E_RNA) where: Base-Base interactions energy: -338.712 where: short stacking energy: -121.961 Base-Backbone interact. energy: 1.861 local terms energy: -114.229359 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -438.655954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.655954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.656037 (E_RNA) where: Base-Base interactions energy: -324.530 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.303 local terms energy: -124.823315 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -445.480279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.480279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.940072 (E_RNA) where: Base-Base interactions energy: -317.133 where: short stacking energy: -113.692 Base-Backbone interact. energy: -0.511 local terms energy: -130.295823 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -566.895523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203122 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.190 local terms energy: -157.044899 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 11.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -555.749401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.711276 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.145 local terms energy: -152.546118 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -545.681321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.681321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.173913 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.751 local terms energy: -153.270284 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -525.857117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.857117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.683439 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.289 local terms energy: -147.118344 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -514.003367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.003367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.264438 (E_RNA) where: Base-Base interactions energy: -372.382 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.186 local terms energy: -143.695748 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -491.174075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.174075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.567651 (E_RNA) where: Base-Base interactions energy: -361.340 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.106 local terms energy: -133.122560 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -38.096 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -479.913756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.913756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.579649 (E_RNA) where: Base-Base interactions energy: -361.961 where: short stacking energy: -127.083 Base-Backbone interact. energy: -1.020 local terms energy: -117.706156 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -449.957988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.957988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.620661 (E_RNA) where: Base-Base interactions energy: -332.453 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.465 local terms energy: -123.702435 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -456.112349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.112349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.109586 (E_RNA) where: Base-Base interactions energy: -346.340 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.389 local terms energy: -122.379996 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -443.471539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.471539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.585701 (E_RNA) where: Base-Base interactions energy: -324.792 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.350 local terms energy: -121.444093 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -564.695281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.695281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.448174 (E_RNA) where: Base-Base interactions energy: -420.402 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.004 local terms energy: -156.042793 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 11.753 (S_DIST_RNA) chem. 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: -537.046721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.046721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.901880 (E_RNA) where: Base-Base interactions energy: -390.143 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.121 local terms energy: -148.265984 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -558.174535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.174535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546028 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.498 local terms energy: -153.317255 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -523.665689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.665689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.731657 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -145.799 Base-Backbone interact. energy: -0.082 local terms energy: -148.384881 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -513.034995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.034995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.545873 (E_RNA) where: Base-Base interactions energy: -374.972 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.246 local terms energy: -139.328080 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -39.251 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: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -484.867944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.867944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.674518 (E_RNA) where: Base-Base interactions energy: -352.117 where: short stacking energy: -143.799 Base-Backbone interact. energy: -0.023 local terms energy: -144.534135 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 11.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -474.784776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.137391 (E_RNA) where: Base-Base interactions energy: -352.835 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.239 local terms energy: -124.063345 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -442.708137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.708137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.695431 (E_RNA) where: Base-Base interactions energy: -343.164 where: short stacking energy: -131.005 Base-Backbone interact. energy: -0.289 local terms energy: -115.241819 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 15.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -454.312091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.312091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.302339 (E_RNA) where: Base-Base interactions energy: -343.353 where: short stacking energy: -125.478 Base-Backbone interact. energy: 1.847 local terms energy: -121.796805 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -442.477310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.477310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.204390 (E_RNA) where: Base-Base interactions energy: -333.330 where: short stacking energy: -132.792 Base-Backbone interact. energy: 0.729 local terms energy: -117.602754 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -563.955298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.755250 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.022 local terms energy: -150.497226 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -546.449033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.449033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.823822 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.532 local terms energy: -152.668933 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -549.312044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.312044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.080946 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.131 local terms energy: -143.866898 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -514.179651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.179651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.339178 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -134.113 Base-Backbone interact. energy: -2.311 local terms energy: -143.164017 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -542.516750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042550 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.201 local terms energy: -144.917333 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -494.642734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.642734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.531053 (E_RNA) where: Base-Base interactions energy: -368.002 where: short stacking energy: -140.928 Base-Backbone interact. energy: 0.007 local terms energy: -129.535250 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -478.243569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.243569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.833979 (E_RNA) where: Base-Base interactions energy: -361.189 where: short stacking energy: -136.068 Base-Backbone interact. energy: 0.625 local terms energy: -124.784718 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -441.744234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.535468 (E_RNA) where: Base-Base interactions energy: -319.661 where: short stacking energy: -116.487 Base-Backbone interact. energy: 0.134 local terms energy: -134.008411 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -457.121084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.121084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.239180 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.645 local terms energy: -121.406225 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 15.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -430.335451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.335451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.615350 (E_RNA) where: Base-Base interactions energy: -330.538 where: short stacking energy: -130.052 Base-Backbone interact. energy: 5.484 local terms energy: -114.560783 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 9.280 (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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -568.624980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081207 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.002 local terms energy: -158.933338 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -540.665137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.665137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.166197 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.076 local terms energy: -138.002779 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -534.532290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.532290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.781398 (E_RNA) where: Base-Base interactions energy: -396.745 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.209 local terms energy: -143.827661 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 6.249 (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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -529.438054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.438054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711933 (E_RNA) where: Base-Base interactions energy: -393.917 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.456 local terms energy: -135.339545 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -39.700 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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -515.208826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.208826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.449675 (E_RNA) where: Base-Base interactions energy: -381.677 where: short stacking energy: -134.937 Base-Backbone interact. energy: 2.941 local terms energy: -138.713655 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -487.622200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.622200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.987590 (E_RNA) where: Base-Base interactions energy: -375.634 where: short stacking energy: -131.804 Base-Backbone interact. energy: 2.748 local terms energy: -116.101784 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -37.779 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -469.684315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.684315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.684981 (E_RNA) where: Base-Base interactions energy: -345.102 where: short stacking energy: -123.243 Base-Backbone interact. energy: 1.281 local terms energy: -127.863920 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -445.470510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.470510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.406692 (E_RNA) where: Base-Base interactions energy: -334.101 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.197 local terms energy: -121.109163 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -434.210151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.210151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.549854 (E_RNA) where: Base-Base interactions energy: -324.105 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.576 local terms energy: -116.869360 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 7.340 (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: 25 Temperature: 1.350000 Total energy: -421.360311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.360311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.220376 (E_RNA) where: Base-Base interactions energy: -322.136 where: short stacking energy: -122.879 Base-Backbone interact. energy: 2.650 local terms energy: -110.734078 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 8.860 (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: 26 Temperature: 0.900000 Total energy: -573.539232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.539232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490666 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.002 local terms energy: -157.794101 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 10.951 (S_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: 26 Temperature: 0.950000 Total energy: -551.067081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.253766 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.178 local terms energy: -142.769129 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -45.027 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: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -538.109453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.109453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.983748 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.175 local terms energy: -143.170148 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -533.248871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.248871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.551067 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -144.739 Base-Backbone interact. energy: 0.764 local terms energy: -157.642461 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 3.302 (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: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -529.737774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.487027 (E_RNA) where: Base-Base interactions energy: -395.425 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.143 local terms energy: -135.919465 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -502.704361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.704361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.732919 (E_RNA) where: Base-Base interactions energy: -385.413 where: short stacking energy: -142.901 Base-Backbone interact. energy: 4.322 local terms energy: -122.641983 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -476.552855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.552855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.249758 (E_RNA) where: Base-Base interactions energy: -352.121 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.596 local terms energy: -127.532037 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -458.240543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.240543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.999231 (E_RNA) where: Base-Base interactions energy: -347.493 where: short stacking energy: -135.805 Base-Backbone interact. energy: 4.771 local terms energy: -130.277607 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -435.176318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.176318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.356421 (E_RNA) where: Base-Base interactions energy: -319.701 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.604 local terms energy: -128.051595 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 13.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -405.708316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.708316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.773110 (E_RNA) where: Base-Base interactions energy: -306.288 where: short stacking energy: -113.999 Base-Backbone interact. energy: 2.192 local terms energy: -109.677021 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 8.065 (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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -559.127375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970902 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.033 local terms energy: -153.568984 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -540.770404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.770404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.858386 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.144 local terms energy: -150.565801 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -535.392862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.392862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.118531 (E_RNA) where: Base-Base interactions energy: -397.483 where: short stacking energy: -147.233 Base-Backbone interact. energy: 0.106 local terms energy: -138.741697 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -40.914 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -544.348653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.348653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.575927 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.321 local terms energy: -147.112368 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -542.118353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355198 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.106 local terms energy: -144.261899 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -479.540898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.540898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.347121 (E_RNA) where: Base-Base interactions energy: -346.778 where: short stacking energy: -123.626 Base-Backbone interact. energy: -0.009 local terms energy: -135.560172 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -492.429145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.429145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.761626 (E_RNA) where: Base-Base interactions energy: -370.763 where: short stacking energy: -144.158 Base-Backbone interact. energy: 0.092 local terms energy: -124.090710 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -472.434804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.434804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.297439 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.260 local terms energy: -138.634131 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -460.689874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.689874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.897952 (E_RNA) where: Base-Base interactions energy: -349.482 where: short stacking energy: -132.210 Base-Backbone interact. energy: 0.582 local terms energy: -125.998805 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 14.208 (S_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: 27 Temperature: 1.350000 Total energy: -406.236319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.236319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.027239 (E_RNA) where: Base-Base interactions energy: -298.611 where: short stacking energy: -117.061 Base-Backbone interact. energy: 1.012 local terms energy: -118.427660 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -565.926413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302987 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.305 local terms energy: -144.582380 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -550.242418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.958980 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.002 local terms energy: -156.268995 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -542.539829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.539829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.363801 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.212 local terms energy: -142.930648 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -539.424268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.424268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.373556 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -148.269 Base-Backbone interact. energy: 1.411 local terms energy: -142.441319 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -549.768117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.433408 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.410 local terms energy: -147.153907 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -480.575606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.575606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778785 (E_RNA) where: Base-Base interactions energy: -365.784 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.096 local terms energy: -118.899236 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -501.808776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.808776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.570713 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.018 local terms energy: -133.350454 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -497.294338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.294338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.169902 (E_RNA) where: Base-Base interactions energy: -364.138 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.222 local terms energy: -134.810262 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -430.726857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.726857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.458326 (E_RNA) where: Base-Base interactions energy: -328.668 where: short stacking energy: -111.047 Base-Backbone interact. energy: 3.531 local terms energy: -113.321931 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -427.405512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.405512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.254856 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -125.490 Base-Backbone interact. energy: 0.061 local terms energy: -117.563881 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 13.849 (S_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: 29 Temperature: 0.900000 Total energy: -577.266292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.615708 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.448 local terms energy: -148.511207 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -556.167302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.167302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.942840 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.134 local terms energy: -147.834314 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -43.120 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -548.330858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.330858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872753 (E_RNA) where: Base-Base interactions energy: -405.229 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.340 local terms energy: -154.303638 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -566.213874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392025 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -156.225 Base-Backbone interact. energy: -1.169 local terms energy: -148.400303 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -534.336506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.336506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153161 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.050 local terms energy: -138.545012 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.380 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: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -521.808114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.808114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.111299 (E_RNA) where: Base-Base interactions energy: -400.712 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.008 local terms energy: -126.391317 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -467.541017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.541017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.038433 (E_RNA) where: Base-Base interactions energy: -347.483 where: short stacking energy: -134.724 Base-Backbone interact. energy: 2.137 local terms energy: -128.692767 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -483.780730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.780730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.207267 (E_RNA) where: Base-Base interactions energy: -355.713 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.012 local terms energy: -131.482553 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -423.071360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.071360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.786089 (E_RNA) where: Base-Base interactions energy: -318.008 where: short stacking energy: -118.762 Base-Backbone interact. energy: 3.495 local terms energy: -113.273764 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 4.715 (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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -394.583379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.583379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.455929 (E_RNA) where: Base-Base interactions energy: -305.742 where: short stacking energy: -115.260 Base-Backbone interact. energy: -0.306 local terms energy: -96.336161 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -556.625768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.625768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.446767 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.196 local terms energy: -136.276465 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -564.325923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.214927 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.472 local terms energy: -144.835297 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -573.851276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.851276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481845 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.283 local terms energy: -147.755678 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -539.182303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.182303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.457522 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.129 local terms energy: -153.269657 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 11.275 (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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -587.743981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854916 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.125 local terms energy: -146.433763 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.552 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -516.506334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.506334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.659416 (E_RNA) where: Base-Base interactions energy: -377.275 where: short stacking energy: -133.315 Base-Backbone interact. energy: 2.148 local terms energy: -142.532864 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -502.101678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.101678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.563840 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.721 local terms energy: -127.827227 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -37.061 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: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -453.708911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.708911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.747320 (E_RNA) where: Base-Base interactions energy: -333.051 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.492 local terms energy: -129.204770 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -430.881680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.881680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.335704 (E_RNA) where: Base-Base interactions energy: -311.913 where: short stacking energy: -114.236 Base-Backbone interact. energy: 0.330 local terms energy: -125.752377 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -415.753461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.753461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.318345 (E_RNA) where: Base-Base interactions energy: -301.196 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.397 local terms energy: -117.725390 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -26.585 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -576.477989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621083 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.348 local terms energy: -148.884225 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -571.540956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.540956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694675 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.080 local terms energy: -149.076693 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.154 (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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -557.860809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.860809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.901213 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -156.233 Base-Backbone interact. energy: 0.831 local terms energy: -132.276911 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -43.205 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -584.765113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059453 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -170.720 Base-Backbone interact. energy: -1.181 local terms energy: -153.030313 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -535.378390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.378390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936820 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.023 local terms energy: -146.894852 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -510.396684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.396684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.886656 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -127.314 Base-Backbone interact. energy: -0.380 local terms energy: -134.501500 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -499.106282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.106282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.579905 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -132.638 Base-Backbone interact. energy: -0.319 local terms energy: -132.787342 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -38.360 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: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -481.140450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.140450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.006904 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -137.810 Base-Backbone interact. energy: 1.483 local terms energy: -114.208029 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -434.180149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.180149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.095877 (E_RNA) where: Base-Base interactions energy: -327.361 where: short stacking energy: -127.337 Base-Backbone interact. energy: 9.429 local terms energy: -123.163790 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -411.459232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.459232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.136639 (E_RNA) where: Base-Base interactions energy: -292.288 where: short stacking energy: -113.673 Base-Backbone interact. energy: 0.647 local terms energy: -125.495621 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. 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: -589.121599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.121599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.208341 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.200 local terms energy: -161.477947 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.087 (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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -573.847763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.847763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078581 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.256 local terms energy: -150.280407 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -592.701773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.852307 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.049 local terms energy: -162.139102 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -48.379 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: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -560.423387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.423387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535809 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -152.566 Base-Backbone interact. energy: 0.779 local terms energy: -145.146303 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -519.370359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.370359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.276527 (E_RNA) where: Base-Base interactions energy: -382.331 where: short stacking energy: -144.763 Base-Backbone interact. energy: 1.232 local terms energy: -139.178013 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -528.010894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.010894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.192105 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.415 local terms energy: -135.427662 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 12.181 (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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -503.307061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.999787 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.154 local terms energy: -138.560219 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 4.693 (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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -499.218433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.218433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.695740 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -128.561 Base-Backbone interact. energy: 1.924 local terms energy: -131.419596 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -459.763469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.763469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.337132 (E_RNA) where: Base-Base interactions energy: -340.389 where: short stacking energy: -128.215 Base-Backbone interact. energy: -0.868 local terms energy: -121.080620 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 2.574 (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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -415.955777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.955777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.353263 (E_RNA) where: Base-Base interactions energy: -304.463 where: short stacking energy: -112.418 Base-Backbone interact. energy: 1.812 local terms energy: -119.702277 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -591.001017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259114 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.061 local terms energy: -148.623365 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -601.557384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611228 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.013 local terms energy: -166.347048 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.291 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -565.402817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.402817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622732 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.160 local terms energy: -144.582337 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -530.600977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.600977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.911585 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.528 local terms energy: -133.267858 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -523.919605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.919605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.892370 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.257 local terms energy: -133.958800 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -508.887761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.887761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340042 (E_RNA) where: Base-Base interactions energy: -375.582 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.467 local terms energy: -138.290556 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 5.452 (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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -526.050351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.050351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497767 (E_RNA) where: Base-Base interactions energy: -394.984 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.004 local terms energy: -144.508991 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 13.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -499.177113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.177113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.596031 (E_RNA) where: Base-Base interactions energy: -382.700 where: short stacking energy: -141.609 Base-Backbone interact. energy: 1.091 local terms energy: -119.987016 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -446.676874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.676874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820310 (E_RNA) where: Base-Base interactions energy: -335.205 where: short stacking energy: -126.486 Base-Backbone interact. energy: 3.685 local terms energy: -124.300008 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -402.092862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.092862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.992453 (E_RNA) where: Base-Base interactions energy: -281.744 where: short stacking energy: -94.968 Base-Backbone interact. energy: 0.391 local terms energy: -122.638941 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -597.348085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624272 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.202 local terms energy: -157.389031 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -597.453422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.453422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734297 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -165.571467 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.746 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -567.881076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.881076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207201 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.307 local terms energy: -143.011922 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -540.728997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.728997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.252006 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.687 local terms energy: -139.965678 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -522.088058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.088058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.110784 (E_RNA) where: Base-Base interactions energy: -389.349 where: short stacking energy: -149.178 Base-Backbone interact. energy: 0.881 local terms energy: -137.643617 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -524.849767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.849767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.520520 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.108 local terms energy: -137.898109 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -522.472908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.472908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.215194 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.004 local terms energy: -140.890756 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 11.742 (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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -496.601378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.601378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.422101 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -140.299 Base-Backbone interact. energy: 3.780 local terms energy: -124.470231 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -442.493225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.493225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.414918 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -117.208 Base-Backbone interact. energy: 0.778 local terms energy: -114.405990 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 4.922 (S_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: -405.270521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.270521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.202238 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -105.716 Base-Backbone interact. energy: 0.047 local terms energy: -113.814316 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -587.143113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273393 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.887 local terms energy: -155.585358 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -600.974754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.974754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.201904 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.003 local terms energy: -165.452888 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.907 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -571.271566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.490195 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.037 local terms energy: -151.649770 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -538.617730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.617730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.245547 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -146.926 Base-Backbone interact. energy: 0.609 local terms energy: -151.660395 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -527.646153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.646153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525572 (E_RNA) where: Base-Base interactions energy: -380.056 where: short stacking energy: -134.956 Base-Backbone interact. energy: -1.168 local terms energy: -150.301588 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -523.511632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.511632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.659099 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.001 local terms energy: -153.552874 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -509.968197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.968197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.782208 (E_RNA) where: Base-Base interactions energy: -386.963 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.196 local terms energy: -124.622560 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -449.817467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.817467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.496503 (E_RNA) where: Base-Base interactions energy: -340.312 where: short stacking energy: -125.697 Base-Backbone interact. energy: 2.152 local terms energy: -116.336210 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -501.654267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.654267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.914783 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -132.367 Base-Backbone interact. energy: -0.078 local terms energy: -128.264634 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -401.958816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.958816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.568155 (E_RNA) where: Base-Base interactions energy: -306.719 where: short stacking energy: -106.124 Base-Backbone interact. energy: 0.347 local terms energy: -98.196581 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -618.376763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.376763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.582763 (E_RNA) where: Base-Base interactions energy: -450.321 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.002 local terms energy: -168.259962 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -50.166 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: 36 Temperature: 0.950000 Total energy: -580.048495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216656 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -158.541 Base-Backbone interact. energy: 0.319 local terms energy: -155.489761 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -572.318098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575330 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.007 local terms energy: -157.609494 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -533.062751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.062751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.861954 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -145.434 Base-Backbone interact. energy: -0.446 local terms energy: -145.644399 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -533.328629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.328629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676187 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.002 local terms energy: -151.938345 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -529.479521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.479521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.857127 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.301 local terms energy: -136.414346 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -42.993 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -467.648122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.648122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.578803 (E_RNA) where: Base-Base interactions energy: -337.748 where: short stacking energy: -123.060 Base-Backbone interact. energy: -0.136 local terms energy: -135.694685 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 5.931 (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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -524.381121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.568028 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.753 local terms energy: -141.829690 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -487.873468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.873468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.029642 (E_RNA) where: Base-Base interactions energy: -360.037 where: short stacking energy: -136.778 Base-Backbone interact. energy: 2.364 local terms energy: -134.357204 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -38.081 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: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -400.305881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.305881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.964524 (E_RNA) where: Base-Base interactions energy: -296.401 where: short stacking energy: -106.599 Base-Backbone interact. energy: -0.952 local terms energy: -107.611370 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -612.891381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.891381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.156601 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.002 local terms energy: -172.837913 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -53.014 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -577.549518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759070 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -159.765 Base-Backbone interact. energy: 1.554 local terms energy: -155.095042 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -577.721487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.056420 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.045 local terms energy: -148.617401 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -525.185113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.185113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531644 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.740 local terms energy: -140.672185 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 8.347 (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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -525.932395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.932395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909194 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -142.693 Base-Backbone interact. energy: 0.481 local terms energy: -138.060852 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -539.018501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.018501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.107094 (E_RNA) where: Base-Base interactions energy: -400.454 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.195 local terms energy: -138.458131 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -45.660 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -452.953868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.953868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.796444 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -129.674 Base-Backbone interact. energy: -0.459 local terms energy: -133.221048 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 9.843 (S_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: 37 Temperature: 1.250000 Total energy: -497.714636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.714636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.636539 (E_RNA) where: Base-Base interactions energy: -380.075 where: short stacking energy: -142.220 Base-Backbone interact. energy: 1.877 local terms energy: -120.438099 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.550 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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -493.278320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.278320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.219606 (E_RNA) where: Base-Base interactions energy: -365.386 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.512 local terms energy: -129.321726 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -404.329256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.329256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.215355 (E_RNA) where: Base-Base interactions energy: -305.861 where: short stacking energy: -112.966 Base-Backbone interact. energy: 5.567 local terms energy: -111.920893 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 7.886 (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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -613.671852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.671852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.754804 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.001 local terms energy: -172.737591 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -566.425473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.425473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662620 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.012 local terms energy: -156.340952 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -576.144023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.144023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399450 (E_RNA) where: Base-Base interactions energy: -423.398 where: short stacking energy: -156.577 Base-Backbone interact. energy: -1.492 local terms energy: -151.509733 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -534.067917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.178469 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.000 local terms energy: -152.207503 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -563.678885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790716 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.201 local terms energy: -142.759460 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -41.931 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: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -518.796803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.796803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.768118 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -136.085 Base-Backbone interact. energy: 0.211 local terms energy: -141.881175 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.282 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -526.606906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.606906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245618 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -149.076 Base-Backbone interact. energy: 2.056 local terms energy: -136.103156 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -438.992825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.992825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.167212 (E_RNA) where: Base-Base interactions energy: -322.873 where: short stacking energy: -126.235 Base-Backbone interact. energy: -0.632 local terms energy: -122.661882 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -29.704 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -493.664782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.664782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598264 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -137.829 Base-Backbone interact. energy: 0.333 local terms energy: -118.770546 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -398.907614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.907614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.666732 (E_RNA) where: Base-Base interactions energy: -293.011 where: short stacking energy: -103.297 Base-Backbone interact. energy: 0.542 local terms energy: -113.197937 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -614.779998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.779998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.779998 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.002 local terms energy: -166.014855 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -587.781922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017528 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.124 local terms energy: -158.270361 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -578.906204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.906204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054798 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.001 local terms energy: -152.353875 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -44.144 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: 39 Temperature: 1.050000 Total energy: -572.542039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.542039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760455 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.004 local terms energy: -140.498872 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -519.819370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.819370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.512475 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.006 local terms energy: -131.955366 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -519.150346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.150346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049245 (E_RNA) where: Base-Base interactions energy: -392.641 where: short stacking energy: -147.759 Base-Backbone interact. energy: 0.945 local terms energy: -129.352899 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -511.926488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.926488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.297247 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.440 local terms energy: -122.567958 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -494.001136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.001136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.815435 (E_RNA) where: Base-Base interactions energy: -372.116 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.140 local terms energy: -122.559597 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -428.326114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.326114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.606815 (E_RNA) where: Base-Base interactions energy: -314.111 where: short stacking energy: -112.241 Base-Backbone interact. energy: 0.513 local terms energy: -119.009071 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -411.326086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.326086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.237328 (E_RNA) where: Base-Base interactions energy: -301.188 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.403 local terms energy: -115.645902 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -617.110003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.110003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.521955 (E_RNA) where: Base-Base interactions energy: -448.466 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.023 local terms energy: -169.032740 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -584.356541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428902 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.635 local terms energy: -161.752816 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -45.652 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -576.825939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150788 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.002 local terms energy: -144.367217 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -565.842433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.842433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.017558 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.119 local terms energy: -143.553068 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -515.649379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.649379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.126403 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.148 local terms energy: -139.266005 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 13.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -516.919775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.919775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.847493 (E_RNA) where: Base-Base interactions energy: -378.404 where: short stacking energy: -136.888 Base-Backbone interact. energy: -1.309 local terms energy: -138.135027 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -514.703887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.703887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315894 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.111 local terms energy: -135.956698 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -42.300 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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -488.301588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.301588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.583033 (E_RNA) where: Base-Base interactions energy: -365.573 where: short stacking energy: -132.055 Base-Backbone interact. energy: 2.804 local terms energy: -126.814983 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -422.454406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.454406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.336450 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.392 local terms energy: -135.731190 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -421.848976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.848976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.581081 (E_RNA) where: Base-Base interactions energy: -317.627 where: short stacking energy: -114.324 Base-Backbone interact. energy: 1.023 local terms energy: -111.977069 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -613.284113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.284113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.315438 (E_RNA) where: Base-Base interactions energy: -448.886 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.001 local terms energy: -164.428428 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -52.366 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: 41 Temperature: 0.950000 Total energy: -591.644425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.768693 (E_RNA) where: Base-Base interactions energy: -434.797 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.001 local terms energy: -156.969837 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -590.979120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221176 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -165.639 Base-Backbone interact. energy: 1.127 local terms energy: -159.965423 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -558.351134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618385 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.018 local terms energy: -153.317625 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -525.258377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.258377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.070092 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.484 local terms energy: -133.045861 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 14.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -517.747952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.747952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169102 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -139.000 Base-Backbone interact. energy: 1.054 local terms energy: -140.129847 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -35.495 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -518.440152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.440152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681649 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.507 local terms energy: -144.519479 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -493.559450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.559450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.405544 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.129 local terms energy: -128.569146 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -428.100534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.100534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.889423 (E_RNA) where: Base-Base interactions energy: -319.191 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.798 local terms energy: -113.900377 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 5.789 (S_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: 41 Temperature: 1.350000 Total energy: -398.742412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.742412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.122382 (E_RNA) where: Base-Base interactions energy: -302.238 where: short stacking energy: -113.601 Base-Backbone interact. energy: 0.760 local terms energy: -101.644634 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -611.465197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.465197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.654071 (E_RNA) where: Base-Base interactions energy: -444.804 where: short stacking energy: -172.870 Base-Backbone interact. energy: -0.002 local terms energy: -166.848738 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -606.978200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149597 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.003 local terms energy: -166.720603 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.285 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -577.031749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.031749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.181712 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.172 local terms energy: -148.572974 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -567.860792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262065 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.051 local terms energy: -139.412498 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -43.533 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -543.392289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.392289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.636269 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -152.800 Base-Backbone interact. energy: 1.166 local terms energy: -140.051327 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -35.599 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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -517.444038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.444038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296925 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.189 local terms energy: -152.219082 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 11.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -510.994469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.994469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.524190 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -139.590 Base-Backbone interact. energy: 0.608 local terms energy: -128.825300 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.010 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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -523.053751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.966765 (E_RNA) where: Base-Base interactions energy: -386.448 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.257 local terms energy: -139.261725 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 2.913 (S_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: 42 Temperature: 1.300000 Total energy: -410.218336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.218336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.748467 (E_RNA) where: Base-Base interactions energy: -294.185 where: short stacking energy: -110.092 Base-Backbone interact. energy: -0.019 local terms energy: -121.545085 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -396.208462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.208462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166882 (E_RNA) where: Base-Base interactions energy: -290.457 where: short stacking energy: -114.012 Base-Backbone interact. energy: 1.370 local terms energy: -116.079495 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -608.074820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.074820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222925 (E_RNA) where: Base-Base interactions energy: -442.225 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.000 local terms energy: -165.997254 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -601.880171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180713 (E_RNA) where: Base-Base interactions energy: -445.590 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.042 local terms energy: -156.548178 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -51.625 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -583.587292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.587292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854545 (E_RNA) where: Base-Base interactions energy: -431.381 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.269 local terms energy: -152.204097 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -545.962809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.962809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.501634 (E_RNA) where: Base-Base interactions energy: -400.385 where: short stacking energy: -150.412 Base-Backbone interact. energy: 3.381 local terms energy: -149.497165 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -38.525 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -564.470852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.470852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.678818 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.003 local terms energy: -146.461746 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -487.797425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.797425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.481830 (E_RNA) where: Base-Base interactions energy: -370.044 where: short stacking energy: -136.759 Base-Backbone interact. energy: 1.197 local terms energy: -120.634857 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -506.233537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.233537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.872302 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.122 local terms energy: -135.047378 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 14.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -518.861774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.861774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.412621 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.130 local terms energy: -133.771113 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -423.284622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.284622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.950511 (E_RNA) where: Base-Base interactions energy: -309.470 where: short stacking energy: -118.534 Base-Backbone interact. energy: 2.131 local terms energy: -120.611239 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -409.497615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.497615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.524552 (E_RNA) where: Base-Base interactions energy: -295.858 where: short stacking energy: -103.800 Base-Backbone interact. energy: 2.284 local terms energy: -118.950346 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -612.580297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.580297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.671073 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.002 local terms energy: -169.382014 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.772 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -611.422895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.422895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.737208 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.000 local terms energy: -169.765903 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -590.311143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.311143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385204 (E_RNA) where: Base-Base interactions energy: -426.864 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.004 local terms energy: -166.460303 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -541.218880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.569143 (E_RNA) where: Base-Base interactions energy: -403.734 where: short stacking energy: -146.573 Base-Backbone interact. energy: 0.241 local terms energy: -138.076712 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -566.026858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210835 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.001 local terms energy: -151.221436 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -43.418 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -506.266816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.266816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.950986 (E_RNA) where: Base-Base interactions energy: -369.112 where: short stacking energy: -131.348 Base-Backbone interact. energy: 0.936 local terms energy: -138.774536 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -35.889 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -545.275436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.275436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.667635 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.283 local terms energy: -130.375583 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -496.117575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.117575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.928954 (E_RNA) where: Base-Base interactions energy: -368.342 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.288 local terms energy: -138.299847 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 10.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -419.637077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.637077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.929970 (E_RNA) where: Base-Base interactions energy: -314.551 where: short stacking energy: -113.108 Base-Backbone interact. energy: 2.020 local terms energy: -113.399121 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -403.004241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.004241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.760603 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -99.750 Base-Backbone interact. energy: 3.940 local terms energy: -119.484712 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -612.741867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.741867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363894 (E_RNA) where: Base-Base interactions energy: -443.054 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.002 local terms energy: -170.307531 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -602.911466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002907 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.001 local terms energy: -156.518767 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -577.044326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515926 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.008 local terms energy: -150.485659 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -577.331624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739145 (E_RNA) where: Base-Base interactions energy: -414.775 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.283 local terms energy: -162.681330 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -539.689036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.689036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.844926 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -146.374 Base-Backbone interact. energy: 1.636 local terms energy: -131.150058 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.325 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -556.629377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.854779 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.044 local terms energy: -139.843342 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -506.884871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.115011 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -136.334 Base-Backbone interact. energy: 0.485 local terms energy: -129.861022 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -515.226007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.226007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.336853 (E_RNA) where: Base-Base interactions energy: -378.926 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.041 local terms energy: -144.370158 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 8.111 (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: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -416.348833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.348833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.907652 (E_RNA) where: Base-Base interactions energy: -315.777 where: short stacking energy: -110.513 Base-Backbone interact. energy: 1.646 local terms energy: -103.777247 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -406.619026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.619026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.490197 (E_RNA) where: Base-Base interactions energy: -290.649 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.921 local terms energy: -121.920216 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -613.925922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.925922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.183279 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.131 local terms energy: -173.541006 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -52.217 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -600.139777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344458 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.000 local terms energy: -161.596317 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -49.970 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -576.834337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.030944 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.002 local terms energy: -149.352027 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -568.004979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534186 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.238 local terms energy: -146.410805 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -42.058 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: 46 Temperature: 1.100000 Total energy: -570.255390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.255390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.429302 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.375 local terms energy: -147.472513 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.596 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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -529.014131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.014131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.703970 (E_RNA) where: Base-Base interactions energy: -390.963 where: short stacking energy: -142.973 Base-Backbone interact. energy: 0.017 local terms energy: -138.757665 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -39.351 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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -511.987936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.987936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.962696 (E_RNA) where: Base-Base interactions energy: -378.970 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.020 local terms energy: -142.973125 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 9.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -498.939262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.939262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.474064 (E_RNA) where: Base-Base interactions energy: -362.062 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.989 local terms energy: -136.423882 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -418.182142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.182142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.517521 (E_RNA) where: Base-Base interactions energy: -317.670 where: short stacking energy: -113.001 Base-Backbone interact. energy: 0.985 local terms energy: -103.832304 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -411.860813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.860813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.414531 (E_RNA) where: Base-Base interactions energy: -306.597 where: short stacking energy: -108.243 Base-Backbone interact. energy: -2.039 local terms energy: -109.778188 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -613.561339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.561339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.657942 (E_RNA) where: Base-Base interactions energy: -447.575 where: short stacking energy: -174.397 Base-Backbone interact. energy: -0.157 local terms energy: -165.926151 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -591.415737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779845 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.047 local terms energy: -156.464330 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.520 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -594.546759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.805860 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.001 local terms energy: -156.451374 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.395 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: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -582.890467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078253 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.165 local terms energy: -151.364415 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -556.752792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057223 (E_RNA) where: Base-Base interactions energy: -419.490 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.007 local terms energy: -137.560908 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -42.943 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -529.304510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.304510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.939428 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.083 local terms energy: -141.241670 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -510.766314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.766314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.500083 (E_RNA) where: Base-Base interactions energy: -389.950 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.941 local terms energy: -120.609322 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -482.452969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.650510 (E_RNA) where: Base-Base interactions energy: -366.234 where: short stacking energy: -131.534 Base-Backbone interact. energy: -1.149 local terms energy: -121.267670 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -421.787957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.787957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.886137 (E_RNA) where: Base-Base interactions energy: -297.882 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.311 local terms energy: -128.692668 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -394.235680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.576349 (E_RNA) where: Base-Base interactions energy: -294.211 where: short stacking energy: -104.163 Base-Backbone interact. energy: -0.400 local terms energy: -108.965416 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -610.748697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.748697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.837478 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.000 local terms energy: -171.827868 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -598.684678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.684678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879331 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.010 local terms energy: -156.620789 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -574.382553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668704 (E_RNA) where: Base-Base interactions energy: -419.601 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.133 local terms energy: -154.934739 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -581.733504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049264 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.122 local terms energy: -153.706783 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -544.189229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.189229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909280 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.004 local terms energy: -151.324876 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 9.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -547.611883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.056644 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.006 local terms energy: -142.647444 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -514.718953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.023028 (E_RNA) where: Base-Base interactions energy: -387.361 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.374 local terms energy: -127.288567 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -34.666 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -479.234916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.234916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795040 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -134.363 Base-Backbone interact. energy: -0.632 local terms energy: -123.680787 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -391.990401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.758960 (E_RNA) where: Base-Base interactions energy: -293.771 where: short stacking energy: -104.202 Base-Backbone interact. energy: 1.596 local terms energy: -113.584312 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 13.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -392.242730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.242730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.902011 (E_RNA) where: Base-Base interactions energy: -314.715 where: short stacking energy: -120.344 Base-Backbone interact. energy: 1.948 local terms energy: -85.135123 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -615.017602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.017602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.171307 (E_RNA) where: Base-Base interactions energy: -449.966 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.001 local terms energy: -165.203545 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -601.785652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821503 (E_RNA) where: Base-Base interactions energy: -453.118 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.001 local terms energy: -149.211000 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -573.188817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.188817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.677697 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.316 local terms energy: -155.267211 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -589.699264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.960272 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.002 local terms energy: -157.534655 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -538.858485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.858485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.083386 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.001 local terms energy: -149.032697 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 11.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -535.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519874 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -147.470 Base-Backbone interact. energy: 0.605 local terms energy: -142.374436 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -542.305399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.305399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.857584 (E_RNA) where: Base-Base interactions energy: -409.436 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.287 local terms energy: -133.135051 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -44.442 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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -473.464392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.464392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.093515 (E_RNA) where: Base-Base interactions energy: -349.510 where: short stacking energy: -124.791 Base-Backbone interact. energy: 0.423 local terms energy: -127.006345 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -409.238341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.238341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.698726 (E_RNA) where: Base-Base interactions energy: -300.870 where: short stacking energy: -118.733 Base-Backbone interact. energy: 13.255 local terms energy: -127.084101 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -392.326149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.326149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.619857 (E_RNA) where: Base-Base interactions energy: -302.441 where: short stacking energy: -116.093 Base-Backbone interact. energy: 4.088 local terms energy: -104.266973 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -622.138961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.138961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.697109 (E_RNA) where: Base-Base interactions energy: -453.278 where: short stacking energy: -178.449 Base-Backbone interact. energy: -0.012 local terms energy: -169.407828 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -601.644069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.644069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686566 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.002 local terms energy: -155.457055 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -48.800 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -593.076956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201582 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.009 local terms energy: -154.333977 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -567.985791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.985791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448711 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.129 local terms energy: -150.043297 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -526.422987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.422987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.000928 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.247 local terms energy: -132.715443 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -551.443197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878661 (E_RNA) where: Base-Base interactions energy: -411.458 where: short stacking energy: -147.836 Base-Backbone interact. energy: 0.026 local terms energy: -140.447009 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -39.920 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -562.427351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.427351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524984 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.019 local terms energy: -144.886342 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -43.985 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -488.221315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.221315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.622720 (E_RNA) where: Base-Base interactions energy: -365.192 where: short stacking energy: -132.056 Base-Backbone interact. energy: 1.924 local terms energy: -125.354675 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -411.993666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.993666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.983819 (E_RNA) where: Base-Base interactions energy: -303.445 where: short stacking energy: -104.379 Base-Backbone interact. energy: -0.141 local terms energy: -112.397578 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -391.400575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.400575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.082162 (E_RNA) where: Base-Base interactions energy: -290.011 where: short stacking energy: -95.118 Base-Backbone interact. energy: -0.759 local terms energy: -107.311809 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -613.745611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.745611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.957130 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.042 local terms energy: -171.796936 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -599.010493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141054 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.005 local terms energy: -153.251456 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.256 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -603.012287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.012287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.304344 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.293 local terms energy: -159.487071 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.459 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -571.071821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.294131 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.332 local terms energy: -148.815211 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.245 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -527.586643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.972171 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.150 local terms energy: -148.078148 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 11.386 (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: 51 Temperature: 1.150000 Total energy: -566.947040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.291341 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.053 local terms energy: -149.701798 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -524.352289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.352289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.632591 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -142.734 Base-Backbone interact. energy: 0.208 local terms energy: -139.366983 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -504.249529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.917944 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -142.453 Base-Backbone interact. energy: 1.564 local terms energy: -125.083927 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -35.533 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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -420.808693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.808693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.827395 (E_RNA) where: Base-Base interactions energy: -298.418 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.079 local terms energy: -125.330899 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -400.485909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.478693 (E_RNA) where: Base-Base interactions energy: -297.995 where: short stacking energy: -110.776 Base-Backbone interact. energy: 0.983 local terms energy: -107.466884 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -607.834967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.883825 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.000 local terms energy: -166.560482 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -607.508671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.508671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533408 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.291 local terms energy: -161.105989 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -53.220 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -578.430937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697284 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.712 local terms energy: -148.231325 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -43.780 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -584.996000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.996000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.475227 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.001 local terms energy: -155.158517 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -576.170817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.960712 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.290 local terms energy: -152.458344 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -518.370564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.370564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134248 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.001 local terms energy: -140.969481 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -520.718653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.782266 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.931 local terms energy: -139.412386 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -509.785230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.785230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.252382 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.533 local terms energy: -123.536229 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -40.148 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -406.818949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.818949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.493819 (E_RNA) where: Base-Base interactions energy: -291.787 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.096 local terms energy: -120.611252 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 5.675 (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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -394.507221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.507221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.918499 (E_RNA) where: Base-Base interactions energy: -286.492 where: short stacking energy: -108.367 Base-Backbone interact. energy: 3.559 local terms energy: -115.984651 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -612.484688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.484688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.764852 (E_RNA) where: Base-Base interactions energy: -446.944 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.002 local terms energy: -165.819337 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -578.131175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435584 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.556 local terms energy: -161.156731 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -606.710678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.710678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795395 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.001 local terms energy: -162.341048 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -584.420749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645670 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.002 local terms energy: -151.817375 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -580.716104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837627 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.577 local terms energy: -145.848062 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.429 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: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -522.851322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.547853 (E_RNA) where: Base-Base interactions energy: -383.117 where: short stacking energy: -142.664 Base-Backbone interact. energy: 1.496 local terms energy: -141.926502 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -502.347483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.347483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.927870 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.001 local terms energy: -132.430247 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 12.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -502.686588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.686588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.078503 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -139.553 Base-Backbone interact. energy: 0.861 local terms energy: -133.145664 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 6.392 (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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -423.836261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.836261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.989280 (E_RNA) where: Base-Base interactions energy: -314.976 where: short stacking energy: -121.390 Base-Backbone interact. energy: 0.329 local terms energy: -115.341713 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -378.123912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.123912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.589207 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -108.620 Base-Backbone interact. energy: 0.833 local terms energy: -123.033273 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -613.180271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.180271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383908 (E_RNA) where: Base-Base interactions energy: -449.686 where: short stacking energy: -178.661 Base-Backbone interact. energy: -0.298 local terms energy: -163.399102 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.796 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -585.776235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.776235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073187 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.410 local terms energy: -153.706754 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -600.092481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.531142 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.003 local terms energy: -166.501612 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -589.109526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.315141 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.212 local terms energy: -156.545873 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -586.947077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269994 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.172 local terms energy: -154.848084 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -45.977 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -520.609698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.609698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.236720 (E_RNA) where: Base-Base interactions energy: -386.342 where: short stacking energy: -138.472 Base-Backbone interact. energy: 1.288 local terms energy: -136.182521 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.889 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -516.764029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.764029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.069976 (E_RNA) where: Base-Base interactions energy: -389.345 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.417 local terms energy: -127.308677 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -510.069566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.069566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.895639 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.125 local terms energy: -150.225232 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 13.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -394.622687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.508056 (E_RNA) where: Base-Base interactions energy: -297.051 where: short stacking energy: -110.404 Base-Backbone interact. energy: 0.967 local terms energy: -106.424609 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -375.219042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.219042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.245411 (E_RNA) where: Base-Base interactions energy: -292.107 where: short stacking energy: -107.671 Base-Backbone interact. energy: 1.711 local terms energy: -96.849721 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 12.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -610.238023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.389940 (E_RNA) where: Base-Base interactions energy: -448.758 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.477 local terms energy: -161.154353 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -601.591258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.591258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756594 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.003 local terms energy: -160.787175 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -587.010837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.292954 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.420 local terms energy: -164.178613 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -46.361 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -595.377956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.377956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468295 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -163.417 Base-Backbone interact. energy: 0.849 local terms energy: -163.638794 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -585.784360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.784360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036708 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.004 local terms energy: -148.494504 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -52.351 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -531.278296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.278296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.899224 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.071 local terms energy: -139.736916 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -515.058842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.058842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.874332 (E_RNA) where: Base-Base interactions energy: -393.832 where: short stacking energy: -148.125 Base-Backbone interact. energy: 1.095 local terms energy: -123.136896 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.360 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -496.438193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.438193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.658644 (E_RNA) where: Base-Base interactions energy: -376.871 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.020 local terms energy: -132.730571 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 11.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -411.734217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.734217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.419739 (E_RNA) where: Base-Base interactions energy: -326.604 where: short stacking energy: -115.900 Base-Backbone interact. energy: 5.406 local terms energy: -93.221781 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -383.888685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.888685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.093107 (E_RNA) where: Base-Base interactions energy: -275.589 where: short stacking energy: -109.036 Base-Backbone interact. energy: 3.953 local terms energy: -125.457659 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 13.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -613.247299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.247299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.448216 (E_RNA) where: Base-Base interactions energy: -449.689 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.000 local terms energy: -163.758801 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -601.122789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593931 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.000 local terms energy: -157.993650 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -593.631657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028964 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.002 local terms energy: -162.326893 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.995 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -568.704000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968348 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.243 local terms energy: -146.840036 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -579.997252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.997252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.595761 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.008 local terms energy: -156.571035 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -537.882117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.882117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.304730 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -154.510 Base-Backbone interact. energy: 0.061 local terms energy: -138.839298 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -41.772 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -511.053795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.053795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.091010 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -139.744 Base-Backbone interact. energy: 1.686 local terms energy: -129.028159 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -38.806 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: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -501.600916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.600916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742287 (E_RNA) where: Base-Base interactions energy: -388.833 where: short stacking energy: -143.539 Base-Backbone interact. energy: -1.136 local terms energy: -122.773524 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -414.917682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.917682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.927016 (E_RNA) where: Base-Base interactions energy: -302.779 where: short stacking energy: -104.977 Base-Backbone interact. energy: -1.598 local terms energy: -114.550455 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -378.804588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.804588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.028499 (E_RNA) where: Base-Base interactions energy: -296.673 where: short stacking energy: -99.867 Base-Backbone interact. energy: -0.646 local terms energy: -93.709484 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 12.224 (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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -613.466194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.466194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.672012 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.122 local terms energy: -164.669739 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.511 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -601.650381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.927186 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.003 local terms energy: -162.238631 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.883 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -594.575538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.575538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.745678 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.042 local terms energy: -156.840521 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -593.779382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993276 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.001 local terms energy: -155.751903 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -576.854734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.854734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236445 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.224 local terms energy: -153.368315 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -547.063165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756693 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.813 local terms energy: -148.188427 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -519.293392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.293392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023103 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -142.961 Base-Backbone interact. energy: -0.357 local terms energy: -126.071603 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -38.084 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: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -437.760462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.760462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.864901 (E_RNA) where: Base-Base interactions energy: -319.489 where: short stacking energy: -105.621 Base-Backbone interact. energy: 0.427 local terms energy: -121.802885 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -24.392 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -487.528268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.528268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.104767 (E_RNA) where: Base-Base interactions energy: -374.816 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.506 local terms energy: -127.783019 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 15.576 (S_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: 57 Temperature: 1.350000 Total energy: -361.084353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.084353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.811273 (E_RNA) where: Base-Base interactions energy: -268.023 where: short stacking energy: -99.888 Base-Backbone interact. energy: -1.387 local terms energy: -101.401203 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 9.727 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -603.905657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.905657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114232 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.039 local terms energy: -165.415260 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -603.513492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677440 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.013 local terms energy: -166.562414 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -590.358085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471348 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.001 local terms energy: -158.918595 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -588.565185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798967 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.057 local terms energy: -155.512536 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.112 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -562.806611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.110094 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.011 local terms energy: -149.468768 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -43.265 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: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -534.072187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.072187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.975027 (E_RNA) where: Base-Base interactions energy: -400.880 where: short stacking energy: -151.094 Base-Backbone interact. energy: -1.790 local terms energy: -132.305194 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -524.521659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.521659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952009 (E_RNA) where: Base-Base interactions energy: -394.678 where: short stacking energy: -142.191 Base-Backbone interact. energy: 0.311 local terms energy: -130.584940 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -36.813 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -429.375835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.375835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.271980 (E_RNA) where: Base-Base interactions energy: -320.421 where: short stacking energy: -116.229 Base-Backbone interact. energy: -0.832 local terms energy: -115.018228 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -490.477702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.477702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.382796 (E_RNA) where: Base-Base interactions energy: -370.139 where: short stacking energy: -146.305 Base-Backbone interact. energy: 1.327 local terms energy: -132.570536 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 10.905 (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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -393.773201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.773201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.401053 (E_RNA) where: Base-Base interactions energy: -292.343 where: short stacking energy: -106.569 Base-Backbone interact. energy: -1.373 local terms energy: -108.685118 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -599.209857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656509 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.584 local terms energy: -159.846702 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -610.019287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.019287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283585 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.041 local terms energy: -163.574950 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.402 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -594.118056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421859 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.006 local terms energy: -158.878450 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -584.801864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.801864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066973 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.002 local terms energy: -151.149550 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -561.457889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.670661 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -152.009 Base-Backbone interact. energy: 1.446 local terms energy: -152.259396 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -43.594 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: 59 Temperature: 1.150000 Total energy: -541.193323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.193323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121217 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.605 local terms energy: -135.825678 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -530.899558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.899558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.903858 (E_RNA) where: Base-Base interactions energy: -393.308 where: short stacking energy: -150.018 Base-Backbone interact. energy: 3.222 local terms energy: -141.818207 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -502.610231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.610231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.661137 (E_RNA) where: Base-Base interactions energy: -380.319 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.002 local terms energy: -132.340561 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 10.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -429.660003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.660003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.863821 (E_RNA) where: Base-Base interactions energy: -324.719 where: short stacking energy: -117.885 Base-Backbone interact. energy: 2.137 local terms energy: -109.281953 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -388.613042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.613042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.605290 (E_RNA) where: Base-Base interactions energy: -291.953 where: short stacking energy: -104.167 Base-Backbone interact. energy: 10.486 local terms energy: -109.138469 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -595.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.253450 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -169.250 Base-Backbone interact. energy: 0.182 local terms energy: -155.986129 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.912 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -619.930904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.930904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.106180 (E_RNA) where: Base-Base interactions energy: -453.206 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.001 local terms energy: -166.899621 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.973 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: 60 Temperature: 1.000000 Total energy: -598.125761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.125761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185988 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.002 local terms energy: -160.641842 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.591 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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -574.347683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563756 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.045 local terms energy: -148.119310 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -44.018 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -568.220682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414542 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.608 local terms energy: -158.944805 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -45.726 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -539.447588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.447588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.949643 (E_RNA) where: Base-Base interactions energy: -400.780 where: short stacking energy: -150.360 Base-Backbone interact. energy: -1.734 local terms energy: -138.435438 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -545.354672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.789195 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.058 local terms energy: -146.197981 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -508.497945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.497945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.587481 (E_RNA) where: Base-Base interactions energy: -368.035 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.292 local terms energy: -150.260353 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 10.090 (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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -399.653720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.653720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.003338 (E_RNA) where: Base-Base interactions energy: -299.962 where: short stacking energy: -113.330 Base-Backbone interact. energy: 0.256 local terms energy: -108.298058 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -390.451854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.451854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.798449 (E_RNA) where: Base-Base interactions energy: -302.973 where: short stacking energy: -114.479 Base-Backbone interact. energy: 1.688 local terms energy: -98.513093 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 9.347 (S_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: 61 Temperature: 0.900000 Total energy: -607.221374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.221374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.301592 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.006 local terms energy: -165.389533 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -605.876196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007689 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.000 local terms energy: -165.654618 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.736 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -596.182183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.182183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275178 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.001 local terms energy: -154.988769 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -581.312151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837620 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.429 local terms energy: -153.042548 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -581.518638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.518638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866058 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.000 local terms energy: -158.987292 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.855 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: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -545.174643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370684 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -148.791 Base-Backbone interact. energy: 0.629 local terms energy: -140.492203 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.990 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: 61 Temperature: 1.200000 Total energy: -526.339013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.009448 (E_RNA) where: Base-Base interactions energy: -383.414 where: short stacking energy: -137.291 Base-Backbone interact. energy: -1.921 local terms energy: -145.675236 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -504.933759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.933759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.610083 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.045 local terms energy: -132.477740 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 6.676 (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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -407.548939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.548939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.233764 (E_RNA) where: Base-Base interactions energy: -307.181 where: short stacking energy: -110.557 Base-Backbone interact. energy: 0.828 local terms energy: -104.880524 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -400.121945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.121945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.926575 (E_RNA) where: Base-Base interactions energy: -300.380 where: short stacking energy: -100.685 Base-Backbone interact. energy: 1.751 local terms energy: -104.297570 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 2.805 (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: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -614.343228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.343228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495243 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.001 local terms energy: -169.381776 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.469 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -604.913043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.110299 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.006 local terms energy: -167.869408 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.820 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -602.726582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.726582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.814130 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.086 local terms energy: -164.342409 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.972 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -571.350762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.868821 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.314 local terms energy: -152.806645 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -588.663922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984299 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.007 local terms energy: -159.427951 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.149 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: 62 Temperature: 1.150000 Total energy: -546.106894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.106894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378185 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.755 local terms energy: -146.843333 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -529.414928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.414928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.407988 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -146.493 Base-Backbone interact. energy: 0.011 local terms energy: -142.410434 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -533.775642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.775642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.001739 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.014 local terms energy: -138.853876 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -44.343 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -404.801237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.801237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.690397 (E_RNA) where: Base-Base interactions energy: -320.189 where: short stacking energy: -108.908 Base-Backbone interact. energy: 1.410 local terms energy: -88.911811 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -412.284000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.284000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.124837 (E_RNA) where: Base-Base interactions energy: -308.848 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.807 local terms energy: -104.469590 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -611.203844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.203844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406314 (E_RNA) where: Base-Base interactions energy: -445.093 where: short stacking energy: -176.128 Base-Backbone interact. energy: -0.002 local terms energy: -166.311149 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -610.548834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869993 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.280 local terms energy: -167.595136 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.789 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -597.796311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123442 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -163.306135 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -587.616000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809648 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.002 local terms energy: -156.606282 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -563.185485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.581825 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.279 local terms energy: -145.056254 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -539.659757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064198 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.066 local terms energy: -141.779503 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -539.566276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.566276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.259619 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -147.453 Base-Backbone interact. energy: 2.281 local terms energy: -133.027341 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -40.943 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -558.999943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.299480 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.003 local terms energy: -136.810009 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.180 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: 63 Temperature: 1.300000 Total energy: -412.640507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.640507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.957902 (E_RNA) where: Base-Base interactions energy: -302.599 where: short stacking energy: -102.813 Base-Backbone interact. energy: 0.239 local terms energy: -115.598142 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -387.017848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.017848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.429877 (E_RNA) where: Base-Base interactions energy: -286.777 where: short stacking energy: -98.320 Base-Backbone interact. energy: -1.884 local terms energy: -104.769508 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 6.412 (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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -609.341732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.903756 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -175.165 Base-Backbone interact. energy: -0.001 local terms energy: -167.692632 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.108 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: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -617.334728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.334728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.856822 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.002 local terms energy: -170.901196 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.477 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: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -596.446221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521765 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.245 local terms energy: -157.511617 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -584.476149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707842 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -164.001 Base-Backbone interact. energy: 0.144 local terms energy: -153.116093 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.401 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: 64 Temperature: 1.100000 Total energy: -547.345046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.075062 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.616 local terms energy: -146.419283 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -557.821481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.931025 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.301 local terms energy: -142.683362 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -45.596 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -558.964932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.307719 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.157 local terms energy: -141.721412 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -519.330305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.330305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.230850 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -147.810 Base-Backbone interact. energy: 0.080 local terms energy: -134.001264 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -428.146922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.146922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.367439 (E_RNA) where: Base-Base interactions energy: -325.185 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.178 local terms energy: -108.004983 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 5.221 (S_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: 64 Temperature: 1.350000 Total energy: -385.235781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.235781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.908678 (E_RNA) where: Base-Base interactions energy: -289.267 where: short stacking energy: -112.985 Base-Backbone interact. energy: 0.785 local terms energy: -106.426569 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -603.229990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283516 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.001 local terms energy: -162.754409 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -47.589 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: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -599.084278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.435508 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.561 local terms energy: -165.286561 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.556 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: 65 Temperature: 1.000000 Total energy: -604.688821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.797793 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.038 local terms energy: -169.178184 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -51.587 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -581.997849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331934 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.002 local terms energy: -147.345153 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.094 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -535.299757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.299757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.310436 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -148.886 Base-Backbone interact. energy: 0.461 local terms energy: -133.315776 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.872 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -574.277918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522243 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.001 local terms energy: -147.630583 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.298 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -542.032582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.032582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.505371 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.260 local terms energy: -143.259625 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -515.983500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.983500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.385214 (E_RNA) where: Base-Base interactions energy: -378.772 where: short stacking energy: -137.864 Base-Backbone interact. energy: -0.739 local terms energy: -136.874579 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -40.988 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -447.092270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.092270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.666862 (E_RNA) where: Base-Base interactions energy: -331.617 where: short stacking energy: -117.542 Base-Backbone interact. energy: 1.518 local terms energy: -120.568577 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -395.435156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.435156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.492393 (E_RNA) where: Base-Base interactions energy: -295.607 where: short stacking energy: -102.514 Base-Backbone interact. energy: 0.939 local terms energy: -109.824323 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.031721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.031721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.354577 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.001 local terms energy: -170.846818 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -604.422118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.422118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.699192 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.002 local terms energy: -164.115129 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -47.413 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: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -599.942865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.942865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186081 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.003 local terms energy: -164.360628 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -594.073107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.326305 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.001 local terms energy: -160.549517 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.160 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -580.648075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.961148 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.242 local terms energy: -144.527082 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -49.661 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: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -526.678032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.678032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.892405 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -140.187 Base-Backbone interact. energy: 2.451 local terms energy: -135.487205 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -41.327 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -535.450379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.450379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.875738 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -147.647 Base-Backbone interact. energy: -1.422 local terms energy: -133.687339 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -38.788 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -543.678909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.678909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268901 (E_RNA) where: Base-Base interactions energy: -403.081 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.106 local terms energy: -141.081026 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -446.928212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.928212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.869625 (E_RNA) where: Base-Base interactions energy: -322.365 where: short stacking energy: -120.329 Base-Backbone interact. energy: 0.417 local terms energy: -126.921399 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -381.341661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.341661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.268456 (E_RNA) where: Base-Base interactions energy: -287.301 where: short stacking energy: -101.383 Base-Backbone interact. energy: -1.500 local terms energy: -96.467539 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -610.286062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.286062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.660097 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.002 local terms energy: -166.242683 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -50.876 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: 67 Temperature: 0.950000 Total energy: -605.917684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.917684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076501 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.239 local terms energy: -163.169319 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.760386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940189 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.024 local terms energy: -152.478860 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -585.731183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.731183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863713 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.001 local terms energy: -149.950162 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -576.944770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.944770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.225489 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.127 local terms energy: -148.072835 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -535.801182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.801182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.113729 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.634 local terms energy: -136.190453 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -39.434 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -522.754263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.058259 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -148.353 Base-Backbone interact. energy: 2.302 local terms energy: -143.056967 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -456.890911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.890911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.812653 (E_RNA) where: Base-Base interactions energy: -339.177 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.511 local terms energy: -118.124056 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -28.628 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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -532.545573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032395 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.566 local terms energy: -132.453739 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -43.510 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -374.458840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.458840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.540080 (E_RNA) where: Base-Base interactions energy: -274.850 where: short stacking energy: -88.870 Base-Backbone interact. energy: 4.077 local terms energy: -109.767162 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -610.823916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.823916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901671 (E_RNA) where: Base-Base interactions energy: -441.616 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -169.285459 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.315503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795862 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.123 local terms energy: -168.125315 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -590.281109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.281109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379327 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.415 local terms energy: -149.463917 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.590 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -590.631277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.631277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184396 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.001 local terms energy: -163.310753 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -582.435618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.435618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746795 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.003 local terms energy: -149.664695 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -537.644909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.644909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178344 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -152.225 Base-Backbone interact. energy: 1.677 local terms energy: -129.445608 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -522.367700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.367700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.884390 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -144.928 Base-Backbone interact. energy: 0.984 local terms energy: -136.887077 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -488.831556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.831556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.497497 (E_RNA) where: Base-Base interactions energy: -370.577 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.432 local terms energy: -119.488378 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -526.157467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.157467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.422306 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.435 local terms energy: -132.645688 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -337.647969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.647969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.667202 (E_RNA) where: Base-Base interactions energy: -243.938 where: short stacking energy: -95.188 Base-Backbone interact. energy: 2.381 local terms energy: -103.110309 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -615.598871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.598871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.628569 (E_RNA) where: Base-Base interactions energy: -445.219 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.042 local terms energy: -170.368086 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -49.709 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -610.558485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.558485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.722002 (E_RNA) where: Base-Base interactions energy: -446.495 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.041 local terms energy: -164.185572 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.957 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: 69 Temperature: 1.000000 Total energy: -598.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554553 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.177 local terms energy: -155.837501 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -588.003342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.003342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352151 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.590 local terms energy: -148.106049 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -585.608304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.823349 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.001 local terms energy: -153.112474 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -533.760743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.760743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317294 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -143.662 Base-Backbone interact. energy: 1.099 local terms energy: -145.511165 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -529.335864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.335864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.783827 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -146.071 Base-Backbone interact. energy: 3.399 local terms energy: -138.514634 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -534.717109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.717109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.276067 (E_RNA) where: Base-Base interactions energy: -397.000 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.561 local terms energy: -137.715357 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -46.064 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -476.149541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.149541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.324362 (E_RNA) where: Base-Base interactions energy: -353.034 where: short stacking energy: -130.482 Base-Backbone interact. energy: 0.840 local terms energy: -126.129581 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -4.185 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -356.969763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.969763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.098592 (E_RNA) where: Base-Base interactions energy: -256.156 where: short stacking energy: -93.370 Base-Backbone interact. energy: -2.172 local terms energy: -101.770444 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 3.129 (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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -609.643527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.643527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.945920 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.002 local terms energy: -168.664899 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -49.322 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.400599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.400599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606078 (E_RNA) where: Base-Base interactions energy: -442.995 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.004 local terms energy: -163.606762 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -599.559374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.559374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.219084 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -176.791 Base-Backbone interact. energy: -0.123 local terms energy: -158.717383 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -596.451799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704851 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.001 local terms energy: -153.748187 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.782 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -589.863417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.863417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459590 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.000 local terms energy: -154.069465 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.589 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -527.656257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.656257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.320989 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -145.249 Base-Backbone interact. energy: 1.744 local terms energy: -134.516362 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -544.121120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.277931 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.190 local terms energy: -138.726739 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -42.959 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -520.680879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.680879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.999529 (E_RNA) where: Base-Base interactions energy: -381.046 where: short stacking energy: -139.376 Base-Backbone interact. energy: 1.319 local terms energy: -143.273190 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -466.540095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.540095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.024105 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -117.776 Base-Backbone interact. energy: 0.819 local terms energy: -114.020096 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -334.311084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.311084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.876155 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -86.352 Base-Backbone interact. energy: 1.847 local terms energy: -97.191183 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 9.565 (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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -615.812094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.812094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.902429 (E_RNA) where: Base-Base interactions energy: -451.558 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.002 local terms energy: -164.342958 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -605.304997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.593201 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -175.138 Base-Backbone interact. energy: -0.002 local terms energy: -159.577183 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -598.372341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203940 (E_RNA) where: Base-Base interactions energy: -436.060 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.043 local terms energy: -163.100573 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -50.999 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -595.635492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.635492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677624 (E_RNA) where: Base-Base interactions energy: -439.873 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.046 local terms energy: -155.758958 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.504 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -585.585245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945245 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.287 local terms energy: -149.977011 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.360 (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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -548.783077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.783077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.312578 (E_RNA) where: Base-Base interactions energy: -399.171 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.301 local terms energy: -149.840891 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -528.566888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.566888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.138521 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -144.681 Base-Backbone interact. energy: 0.958 local terms energy: -133.078559 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.572 (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: 71 Temperature: 1.250000 Total energy: -511.064592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.541294 (E_RNA) where: Base-Base interactions energy: -375.524 where: short stacking energy: -144.954 Base-Backbone interact. energy: -1.491 local terms energy: -137.526477 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -37.977 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: 71 Temperature: 1.300000 Total energy: -485.852844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.852844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.135472 (E_RNA) where: Base-Base interactions energy: -356.002 where: short stacking energy: -136.057 Base-Backbone interact. energy: 2.674 local terms energy: -133.807541 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -343.325724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.599923 (E_RNA) where: Base-Base interactions energy: -246.268 where: short stacking energy: -89.396 Base-Backbone interact. energy: -0.444 local terms energy: -109.887891 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 13.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -607.837236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186474 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.001 local terms energy: -163.861248 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.304179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679902 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.005 local terms energy: -154.723962 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -604.533860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.533860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.692561 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.041 local terms energy: -161.547720 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -49.729 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: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -585.367613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560447 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.001 local terms energy: -159.614536 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.704 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: 72 Temperature: 1.100000 Total energy: -593.272412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869705 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.531 local terms energy: -159.547783 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -51.874 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -551.694770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155748 (E_RNA) where: Base-Base interactions energy: -405.487 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.311 local terms energy: -146.358358 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -527.754729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.754729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.669627 (E_RNA) where: Base-Base interactions energy: -390.146 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.980 local terms energy: -139.543890 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -510.701572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.701572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.803961 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -139.267 Base-Backbone interact. energy: 0.875 local terms energy: -129.276350 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 1.102 (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: 72 Temperature: 1.300000 Total energy: -487.048639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.048639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.499682 (E_RNA) where: Base-Base interactions energy: -360.026 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.123 local terms energy: -129.350759 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -355.013526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.013526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.906481 (E_RNA) where: Base-Base interactions energy: -251.202 where: short stacking energy: -96.768 Base-Backbone interact. energy: 2.288 local terms energy: -114.129123 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -608.990453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.990453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.138368 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.024 local terms energy: -159.758554 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -604.525958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.525958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785367 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.001 local terms energy: -161.070088 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.561 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -588.403050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663983 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.005 local terms energy: -163.250757 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -594.934640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.934640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.218421 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.000 local terms energy: -158.534983 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -51.743 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -587.915420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089078 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.040 local terms energy: -153.837518 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -49.209 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -543.188588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.188588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504270 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -147.310 Base-Backbone interact. energy: -1.078 local terms energy: -139.815464 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -548.701993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.118672 (E_RNA) where: Base-Base interactions energy: -401.798 where: short stacking energy: -153.883 Base-Backbone interact. energy: 1.430 local terms energy: -148.750644 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.686 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -494.274788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.274788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.478701 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -135.434 Base-Backbone interact. energy: 5.199 local terms energy: -136.700829 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -514.407923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.407923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.348351 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -143.459 Base-Backbone interact. energy: 1.357 local terms energy: -127.263721 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -383.220280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.220280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.235238 (E_RNA) where: Base-Base interactions energy: -309.921 where: short stacking energy: -114.052 Base-Backbone interact. energy: 9.061 local terms energy: -86.375029 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -607.652828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.684726 (E_RNA) where: Base-Base interactions energy: -450.672 where: short stacking energy: -174.843 Base-Backbone interact. energy: -0.006 local terms energy: -157.213964 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -612.266191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.266191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405581 (E_RNA) where: Base-Base interactions energy: -450.115 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.001 local terms energy: -162.290419 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.996447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.227811 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -175.029 Base-Backbone interact. energy: -0.046 local terms energy: -152.783737 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -588.968749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465031 (E_RNA) where: Base-Base interactions energy: -434.028 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.002 local terms energy: -155.435244 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -588.966400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193557 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.004 local terms energy: -154.294505 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.986 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -536.087096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.087096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324505 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -148.614 Base-Backbone interact. energy: 0.788 local terms energy: -132.243122 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -558.047436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265581 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.411 local terms energy: -148.594241 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -45.074 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -500.594101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.594101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.089440 (E_RNA) where: Base-Base interactions energy: -368.027 where: short stacking energy: -133.201 Base-Backbone interact. energy: 2.166 local terms energy: -137.228783 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -485.770402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.770402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.007926 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -142.356 Base-Backbone interact. energy: 2.236 local terms energy: -126.381218 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -418.926926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.926926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.029337 (E_RNA) where: Base-Base interactions energy: -321.581 where: short stacking energy: -113.254 Base-Backbone interact. energy: -0.177 local terms energy: -106.272036 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 9.102 (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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -605.082458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.082458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452870 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.001 local terms energy: -160.744766 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.295 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -607.616719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.616719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.671055 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.000 local terms energy: -171.739525 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -50.239 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -604.741674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872802 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.001 local terms energy: -163.492403 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.576 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -587.447296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.447296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.847915 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.001 local terms energy: -160.587683 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.076 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -580.002838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.002838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122910 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.163 local terms energy: -156.107737 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.670 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -538.111067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.111067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.361468 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -145.581 Base-Backbone interact. energy: -1.077 local terms energy: -138.961469 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -41.605 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -552.100314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.413182 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.194 local terms energy: -145.769788 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -46.476 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -503.712657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.712657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.186566 (E_RNA) where: Base-Base interactions energy: -371.071 where: short stacking energy: -137.524 Base-Backbone interact. energy: 1.780 local terms energy: -135.894968 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -38.938 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -488.154077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.154077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.494819 (E_RNA) where: Base-Base interactions energy: -359.333 where: short stacking energy: -130.612 Base-Backbone interact. energy: 0.748 local terms energy: -131.910023 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -433.303885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.303885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.837971 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -116.218 Base-Backbone interact. energy: -1.012 local terms energy: -113.907125 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -604.223662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.223662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410691 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.001 local terms energy: -166.826686 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -601.395640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.646032 (E_RNA) where: Base-Base interactions energy: -444.298 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.366 local terms energy: -156.981537 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -593.726395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.952216 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.008 local terms energy: -154.091634 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -589.960802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264056 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.001 local terms energy: -156.914571 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -587.815504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.815504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.034887 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.239 local terms energy: -154.168550 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -47.291 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -537.235675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.235675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679684 (E_RNA) where: Base-Base interactions energy: -394.083 where: short stacking energy: -142.455 Base-Backbone interact. energy: -1.267 local terms energy: -142.329620 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -41.920 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -553.447655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.447655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.540655 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.323 local terms energy: -131.880535 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -500.769502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.769502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.845411 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -141.148 Base-Backbone interact. energy: 1.968 local terms energy: -137.950661 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -437.011294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.501858 (E_RNA) where: Base-Base interactions energy: -327.071 where: short stacking energy: -122.181 Base-Backbone interact. energy: -0.707 local terms energy: -112.723441 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 3.491 (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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -483.299189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.299189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.066103 (E_RNA) where: Base-Base interactions energy: -361.098 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.211 local terms energy: -125.757420 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -608.827559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.827559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977980 (E_RNA) where: Base-Base interactions energy: -437.179 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.041 local terms energy: -171.757803 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -613.993569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.993569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172642 (E_RNA) where: Base-Base interactions energy: -450.813 where: short stacking energy: -177.485 Base-Backbone interact. energy: -0.461 local terms energy: -162.898462 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.750 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: 77 Temperature: 1.000000 Total energy: -592.834373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.977548 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.000 local terms energy: -163.916700 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -583.435982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.490680 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.633 local terms energy: -160.803810 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -47.593 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: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -586.246222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294276 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.001 local terms energy: -149.079775 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.445 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: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -537.326518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.326518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.574271 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -147.787 Base-Backbone interact. energy: 2.288 local terms energy: -143.724215 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -540.559623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.559623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.095985 (E_RNA) where: Base-Base interactions energy: -398.549 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.326 local terms energy: -142.220523 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -437.949839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.949839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.160670 (E_RNA) where: Base-Base interactions energy: -320.303 where: short stacking energy: -120.967 Base-Backbone interact. energy: -0.711 local terms energy: -120.146758 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -494.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.986845 (E_RNA) where: Base-Base interactions energy: -372.766 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.061 local terms energy: -124.159736 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -485.764838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.764838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.405293 (E_RNA) where: Base-Base interactions energy: -359.941 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.387 local terms energy: -128.076860 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 2.640 (S_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: 78 Temperature: 0.900000 Total energy: -608.743654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.743654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.935598 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -177.259 Base-Backbone interact. energy: -0.002 local terms energy: -164.794756 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -51.642 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -607.449869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.449869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.995578 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.371 local terms energy: -166.160213 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.053 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: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -592.934776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.178296 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.001 local terms energy: -154.809116 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.669 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: 78 Temperature: 1.050000 Total energy: -594.623534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953104 (E_RNA) where: Base-Base interactions energy: -435.905 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.001 local terms energy: -159.047311 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -579.785737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.046774 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.009 local terms energy: -144.469115 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -49.200 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: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -543.753538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.753538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760720 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -147.083 Base-Backbone interact. energy: -0.867 local terms energy: -143.197530 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -559.904433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.377897 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.603 local terms energy: -149.567946 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -46.016 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -484.874270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.874270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.582395 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -127.291 Base-Backbone interact. energy: 0.771 local terms energy: -122.175949 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -507.487147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.487147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.830427 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -134.646 Base-Backbone interact. energy: 0.577 local terms energy: -130.124835 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -515.860550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.860550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.669635 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.156 local terms energy: -129.934576 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -612.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.565059 (E_RNA) where: Base-Base interactions energy: -451.919 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.013 local terms energy: -160.632960 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -52.592 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -594.581099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.927645 (E_RNA) where: Base-Base interactions energy: -448.414 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.003 local terms energy: -146.510886 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -603.881699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.289088 (E_RNA) where: Base-Base interactions energy: -443.804 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.290 local terms energy: -160.741553 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -574.598599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.598599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.824633 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.242 local terms energy: -151.098885 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -46.234 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: 79 Temperature: 1.100000 Total energy: -585.590679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881994 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.002 local terms energy: -157.565886 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -537.787075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.787075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009480 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -147.345 Base-Backbone interact. energy: 1.153 local terms energy: -130.123743 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -544.363673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.363673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458707 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.038 local terms energy: -130.319666 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -48.540 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -505.502813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.502813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.721746 (E_RNA) where: Base-Base interactions energy: -383.733 where: short stacking energy: -143.390 Base-Backbone interact. energy: 2.099 local terms energy: -125.087281 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -39.490 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: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -471.457865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.457865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400056 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -133.321 Base-Backbone interact. energy: 1.970 local terms energy: -102.632298 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -503.786852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.786852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.448016 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -147.974 Base-Backbone interact. energy: 1.607 local terms energy: -116.374157 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -37.817 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -606.716439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.716439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897471 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.123 local terms energy: -163.121032 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.576 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -607.843109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.843109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.985987 (E_RNA) where: Base-Base interactions energy: -440.755 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.003 local terms energy: -167.227913 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -586.005814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516373 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.575 local terms energy: -148.307929 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -595.931073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167625 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.123 local terms energy: -160.825436 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -50.128 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -590.806494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.806494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.079122 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.001 local terms energy: -157.554180 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.354 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: 80 Temperature: 1.150000 Total energy: -543.130932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.130932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425045 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -145.165 Base-Backbone interact. energy: 0.045 local terms energy: -146.532601 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -551.148776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.448305 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.021 local terms energy: -133.263443 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -516.344059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.344059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.527380 (E_RNA) where: Base-Base interactions energy: -379.083 where: short stacking energy: -140.844 Base-Backbone interact. energy: 6.017 local terms energy: -144.461829 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -473.277765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.277765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.109297 (E_RNA) where: Base-Base interactions energy: -352.566 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.613 local terms energy: -121.930188 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -475.294681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.294681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.906764 (E_RNA) where: Base-Base interactions energy: -359.455 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.313 local terms energy: -119.138464 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -609.983250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.983250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099938 (E_RNA) where: Base-Base interactions energy: -452.779 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.001 local terms energy: -157.319690 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -599.369046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.369046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485689 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.001 local terms energy: -160.229497 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.802430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006081 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.004 local terms energy: -154.160618 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -606.119201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.222365 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.001 local terms energy: -165.015167 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -52.162 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -581.151727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.517303 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.587 local terms energy: -151.756332 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -555.189157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.189157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488596 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.104 local terms energy: -140.910340 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -43.595 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -519.520920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.093565 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -138.835 Base-Backbone interact. energy: 0.662 local terms energy: -132.985536 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -37.822 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -508.373956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.373956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464653 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -143.758 Base-Backbone interact. energy: -0.557 local terms energy: -122.706273 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -489.187651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.445871 (E_RNA) where: Base-Base interactions energy: -362.689 where: short stacking energy: -137.096 Base-Backbone interact. energy: 4.770 local terms energy: -133.526832 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -461.491983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.491983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.541786 (E_RNA) where: Base-Base interactions energy: -350.307 where: short stacking energy: -132.886 Base-Backbone interact. energy: 3.240 local terms energy: -117.475205 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -614.163752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.393585 (E_RNA) where: Base-Base interactions energy: -450.308 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.002 local terms energy: -164.083777 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -593.651682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737997 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.001 local terms energy: -156.627687 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -588.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749926 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.000 local terms energy: -157.878123 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -596.914762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.914762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.992057 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.001 local terms energy: -156.085978 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -52.698 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -592.646941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900020 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.157 local terms energy: -160.023665 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -559.505026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918759 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.284 local terms energy: -149.378448 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -43.796 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -524.560318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.560318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.462290 (E_RNA) where: Base-Base interactions energy: -394.572 where: short stacking energy: -147.470 Base-Backbone interact. energy: 1.768 local terms energy: -132.658903 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -524.351280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.351280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.465198 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -140.574 Base-Backbone interact. energy: 0.015 local terms energy: -137.999436 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -482.273576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.273576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.787077 (E_RNA) where: Base-Base interactions energy: -362.057 where: short stacking energy: -128.793 Base-Backbone interact. energy: -0.003 local terms energy: -121.727056 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -492.608861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.608861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.621028 (E_RNA) where: Base-Base interactions energy: -368.613 where: short stacking energy: -135.734 Base-Backbone interact. energy: 0.447 local terms energy: -125.455749 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -611.116305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.116305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.534234 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -174.691 Base-Backbone interact. energy: -0.279 local terms energy: -167.651452 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.287 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: 83 Temperature: 0.950000 Total energy: -597.628260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.660512 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.004 local terms energy: -155.712921 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -589.964089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176160 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.001 local terms energy: -164.758637 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -595.659935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.659935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918584 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.000 local terms energy: -156.929723 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -49.567 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -592.536635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.536635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989075 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.355 local terms energy: -156.616303 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.939 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: 83 Temperature: 1.150000 Total energy: -538.295390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.552602 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -153.008 Base-Backbone interact. energy: 0.068 local terms energy: -135.784755 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -36.765 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -549.575328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.575328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343045 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.423 local terms energy: -142.127732 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.768 (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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -524.060137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.060137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.630254 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -142.839 Base-Backbone interact. energy: -0.954 local terms energy: -142.867626 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -479.542022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.542022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.550053 (E_RNA) where: Base-Base interactions energy: -353.455 where: short stacking energy: -131.412 Base-Backbone interact. energy: 0.104 local terms energy: -128.198707 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -495.615044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.615044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.307443 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -129.921 Base-Backbone interact. energy: 3.384 local terms energy: -130.120404 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -39.807 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: 84 Temperature: 0.900000 Total energy: -606.864985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.864985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.295902 (E_RNA) where: Base-Base interactions energy: -446.485 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.001 local terms energy: -160.809639 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.271 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -608.016869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.016869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.183329 (E_RNA) where: Base-Base interactions energy: -454.573 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.002 local terms energy: -153.608385 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -593.659601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793591 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.001 local terms energy: -161.070036 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -48.363 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -588.942330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.942330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362629 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -150.676283 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.905 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: 84 Temperature: 1.100000 Total energy: -577.226575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.226575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345539 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.633 local terms energy: -145.612979 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -537.986727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.986727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035720 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.679 local terms energy: -149.825158 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -542.507921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.507921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.738292 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.013 local terms energy: -128.170335 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -511.030697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.030697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.720149 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.463 local terms energy: -135.676564 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -477.317163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.317163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.939000 (E_RNA) where: Base-Base interactions energy: -364.098 where: short stacking energy: -131.073 Base-Backbone interact. energy: 0.658 local terms energy: -117.499325 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -476.044373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.044373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.970197 (E_RNA) where: Base-Base interactions energy: -356.499 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.228 local terms energy: -122.242511 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -607.599357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.599357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656554 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.003 local terms energy: -165.239022 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -602.048062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.357343 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.018 local terms energy: -166.564919 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -52.302 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: 85 Temperature: 1.000000 Total energy: -603.169654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.169654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291453 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.001 local terms energy: -161.228308 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.622 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -586.832764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440905 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -162.686 Base-Backbone interact. energy: 2.438 local terms energy: -163.065262 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -580.789392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.984072 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.006 local terms energy: -149.045957 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.162 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: 85 Temperature: 1.150000 Total energy: -553.189780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450251 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.022 local terms energy: -142.986801 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -528.252852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.252852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.771281 (E_RNA) where: Base-Base interactions energy: -395.859 where: short stacking energy: -141.672 Base-Backbone interact. energy: 3.382 local terms energy: -136.294005 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -518.104314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.104314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.909336 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -140.045 Base-Backbone interact. energy: 2.598 local terms energy: -133.702082 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -484.624903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.841051 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.351 local terms energy: -120.761525 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -37.947 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: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -497.126239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.126239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.245541 (E_RNA) where: Base-Base interactions energy: -360.643 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.088 local terms energy: -139.514081 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -608.549915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.549915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569006 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.003 local terms energy: -165.129874 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.495 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -611.930736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.930736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.129125 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.011 local terms energy: -172.709420 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -597.032942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.158854 (E_RNA) where: Base-Base interactions energy: -443.501 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.002 local terms energy: -153.656240 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.858 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -585.754294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.106570 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -165.323 Base-Backbone interact. energy: 0.487 local terms energy: -154.450094 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -578.654473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394999 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.646 local terms energy: -158.073329 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -553.492241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932657 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.589 local terms energy: -143.458669 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -44.713 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: 86 Temperature: 1.200000 Total energy: -506.466698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.466698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.859841 (E_RNA) where: Base-Base interactions energy: -387.407 where: short stacking energy: -147.200 Base-Backbone interact. energy: 0.676 local terms energy: -124.971854 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -509.349183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.953417 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -141.854 Base-Backbone interact. energy: 6.853 local terms energy: -129.500030 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -38.792 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -461.965753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.965753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.659677 (E_RNA) where: Base-Base interactions energy: -340.565 where: short stacking energy: -124.118 Base-Backbone interact. energy: 0.015 local terms energy: -123.109926 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -475.209681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.209681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.606398 (E_RNA) where: Base-Base interactions energy: -345.876 where: short stacking energy: -122.428 Base-Backbone interact. energy: 0.769 local terms energy: -131.499943 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -37.852 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: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -598.935309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019564 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.005 local terms energy: -159.220103 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.690 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -598.898543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.946258 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.000 local terms energy: -163.231825 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -597.517321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581417 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.003 local terms energy: -161.628945 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -590.505445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.505445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590246 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.003 local terms energy: -159.329258 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.018 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -575.175047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.175047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.551410 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.001 local terms energy: -156.014352 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -551.458998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196814 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.023 local terms energy: -135.298544 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -44.507 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -511.861551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.861551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.827181 (E_RNA) where: Base-Base interactions energy: -367.153 where: short stacking energy: -140.707 Base-Backbone interact. energy: -1.439 local terms energy: -145.235367 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -526.819645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.819645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013079 (E_RNA) where: Base-Base interactions energy: -388.833 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.177 local terms energy: -138.002853 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -485.881472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.881472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.191207 (E_RNA) where: Base-Base interactions energy: -357.095 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.138 local terms energy: -131.123833 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -482.693218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.693218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.312253 (E_RNA) where: Base-Base interactions energy: -363.165 where: short stacking energy: -132.526 Base-Backbone interact. energy: 1.381 local terms energy: -122.528080 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -606.110229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412540 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.010 local terms energy: -163.869175 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -50.514 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -601.816970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.816970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043676 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.242 local terms energy: -162.806109 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.700 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: 88 Temperature: 1.000000 Total energy: -597.716240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205115 (E_RNA) where: Base-Base interactions energy: -442.525 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.003 local terms energy: -155.677332 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -584.162143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494155 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.002 local terms energy: -157.367141 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.663 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: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -559.568533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922811 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.107 local terms energy: -147.553942 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -572.254285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507555 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.002 local terms energy: -140.558518 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -520.909833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.909833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.433958 (E_RNA) where: Base-Base interactions energy: -385.995 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.567 local terms energy: -134.872044 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -484.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398415 (E_RNA) where: Base-Base interactions energy: -342.687 where: short stacking energy: -132.833 Base-Backbone interact. energy: 0.017 local terms energy: -145.728560 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -480.603113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.603113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.423422 (E_RNA) where: Base-Base interactions energy: -359.829 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.507 local terms energy: -121.086868 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -36.591 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -465.811290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.811290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.122228 (E_RNA) where: Base-Base interactions energy: -345.478 where: short stacking energy: -128.880 Base-Backbone interact. energy: 1.750 local terms energy: -125.394184 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -611.468124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.468124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.634875 (E_RNA) where: Base-Base interactions energy: -441.803 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.004 local terms energy: -169.828154 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -614.399333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.399333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.519194 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.001 local terms energy: -174.425606 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -50.962 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: 89 Temperature: 1.000000 Total energy: -599.661893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875220 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.024 local terms energy: -165.719526 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -554.922788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.339712 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.016 local terms energy: -140.812131 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -41.223 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: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -582.047858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.047858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095509 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.008 local terms energy: -155.924886 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -49.901 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -575.438120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.875836 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.001 local terms energy: -148.226732 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.673 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -506.595701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.595701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366410 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.404 local terms energy: -130.374941 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -483.648821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.648821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.067023 (E_RNA) where: Base-Base interactions energy: -358.500 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.680 local terms energy: -128.886570 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 4.418 (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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -479.712205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.891179 (E_RNA) where: Base-Base interactions energy: -347.257 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.208 local terms energy: -138.426472 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 6.179 (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: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -468.813286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.813286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.129808 (E_RNA) where: Base-Base interactions energy: -339.447 where: short stacking energy: -128.771 Base-Backbone interact. energy: 1.367 local terms energy: -133.048936 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -606.074133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.074133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324644 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.216 local terms energy: -172.726669 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -52.395 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -594.777574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911901 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.001 local terms energy: -156.991347 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.109 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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -600.289389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331228 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.029 local terms energy: -163.080657 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.052 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -577.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508343 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.256 local terms energy: -151.578134 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -46.940 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -582.170779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486929 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -164.917 Base-Backbone interact. energy: 1.003 local terms energy: -154.600962 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -49.982 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: 90 Temperature: 1.150000 Total energy: -575.859805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509826 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.007 local terms energy: -151.620368 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -529.460265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.460265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.786113 (E_RNA) where: Base-Base interactions energy: -399.775 where: short stacking energy: -151.628 Base-Backbone interact. energy: -1.048 local terms energy: -128.963544 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -510.933263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522600 (E_RNA) where: Base-Base interactions energy: -378.024 where: short stacking energy: -139.344 Base-Backbone interact. energy: 0.376 local terms energy: -133.874386 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -484.543609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.543609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.098755 (E_RNA) where: Base-Base interactions energy: -366.529 where: short stacking energy: -135.771 Base-Backbone interact. energy: 3.515 local terms energy: -124.085208 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -485.469888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.724233 (E_RNA) where: Base-Base interactions energy: -363.841 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.006 local terms energy: -128.877084 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -608.112494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.112494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.285863 (E_RNA) where: Base-Base interactions energy: -447.642 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.011 local terms energy: -160.633150 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.334 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: 91 Temperature: 0.950000 Total energy: -605.954638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357279 (E_RNA) where: Base-Base interactions energy: -443.191 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.005 local terms energy: -163.160751 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -593.570475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853518 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.002 local terms energy: -155.874388 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -582.981829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.981829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137956 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.200 local terms energy: -153.870265 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -52.036 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: 91 Temperature: 1.100000 Total energy: -551.074141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333474 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.284 local terms energy: -143.085999 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -567.546018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.987604 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.456 local terms energy: -143.895335 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -51.480 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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -514.093823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.093823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.486412 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -139.399 Base-Backbone interact. energy: 0.392 local terms energy: -138.178181 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -36.656 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -488.130106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.130106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.913074 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.165 local terms energy: -129.819650 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -36.476 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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -490.322888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.322888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.665067 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -131.988 Base-Backbone interact. energy: 1.954 local terms energy: -132.958439 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -540.411791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872683 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.413 local terms energy: -133.758900 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -610.934147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.934147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.320376 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.002 local terms energy: -172.094632 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -599.425753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.777784 (E_RNA) where: Base-Base interactions energy: -446.703 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.002 local terms energy: -153.072612 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -591.903142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.903142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923572 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.001 local terms energy: -156.355354 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -586.777144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027058 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.001 local terms energy: -150.697629 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -587.462152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036901 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.223 local terms energy: -153.403890 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -552.952499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.952499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090355 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.329 local terms energy: -142.541951 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -45.471 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -497.490465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.490465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.720716 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -132.060 Base-Backbone interact. energy: 0.445 local terms energy: -135.424807 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -516.051038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.051038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.148801 (E_RNA) where: Base-Base interactions energy: -390.027 where: short stacking energy: -136.718 Base-Backbone interact. energy: 0.825 local terms energy: -127.946684 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -550.706834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.706834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817237 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.289 local terms energy: -138.936469 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -47.569 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -480.303201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.303201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.844497 (E_RNA) where: Base-Base interactions energy: -352.458 where: short stacking energy: -131.568 Base-Backbone interact. energy: 0.321 local terms energy: -134.707918 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 6.541 (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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -609.604760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.604760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.001278 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.001 local terms energy: -168.146421 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.274 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -599.373106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.373106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514755 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.126 local terms energy: -163.846395 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.980 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -597.423824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.423824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927931 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.006 local terms energy: -154.791551 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.718 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -587.523644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.821944 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.041 local terms energy: -155.527115 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.565 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: 93 Temperature: 1.100000 Total energy: -580.968656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345321 (E_RNA) where: Base-Base interactions energy: -423.242 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.451 local terms energy: -157.651983 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.638 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -500.797222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.797222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278976 (E_RNA) where: Base-Base interactions energy: -373.943 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.183 local terms energy: -129.153180 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -548.743977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.013181 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.126 local terms energy: -142.632191 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -563.568406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243055 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.001 local terms energy: -144.826305 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -46.282 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: 93 Temperature: 1.300000 Total energy: -505.439912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.439912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157590 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -135.151 Base-Backbone interact. energy: 0.625 local terms energy: -129.578894 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -478.148113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.451418 (E_RNA) where: Base-Base interactions energy: -359.320 where: short stacking energy: -131.601 Base-Backbone interact. energy: 0.136 local terms energy: -119.267953 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -34.930 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: 94 Temperature: 0.900000 Total energy: -606.457831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.760888 (E_RNA) where: Base-Base interactions energy: -440.889 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.003 local terms energy: -165.868636 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -607.366622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.366622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.678388 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.003 local terms energy: -166.034732 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -51.294 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: 94 Temperature: 1.000000 Total energy: -614.045258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.045258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.127803 (E_RNA) where: Base-Base interactions energy: -447.087 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.005 local terms energy: -167.035903 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -593.258672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.788153 (E_RNA) where: Base-Base interactions energy: -434.924 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.001 local terms energy: -158.862408 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.839 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -580.813689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.132632 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.002 local terms energy: -147.881047 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.489 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -508.604082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.604082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.613911 (E_RNA) where: Base-Base interactions energy: -373.301 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.010 local terms energy: -139.505278 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -573.635705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.635705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889701 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.003 local terms energy: -146.108061 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -51.827 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -537.890618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.890618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.708139 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.153 local terms energy: -139.543330 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -512.784680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.784680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.778884 (E_RNA) where: Base-Base interactions energy: -380.468 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.352 local terms energy: -133.958845 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -499.873797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.873797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.326375 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.429 local terms energy: -119.090583 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -37.591 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -612.089634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.089634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.202924 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.001 local terms energy: -172.310370 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -612.166608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.553328 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.002 local terms energy: -165.634815 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.234 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -604.224138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964773 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -177.693 Base-Backbone interact. energy: -0.004 local terms energy: -160.428989 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -576.708337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.708337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850755 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.597 local terms energy: -159.321539 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -584.300821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.661778 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.239 local terms energy: -148.479673 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -580.169651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373439 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.004 local terms energy: -159.924373 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -47.498 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -486.255087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435490 (E_RNA) where: Base-Base interactions energy: -354.289 where: short stacking energy: -131.252 Base-Backbone interact. energy: 0.725 local terms energy: -134.871326 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -547.351664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.351664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330479 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.027 local terms energy: -139.045905 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -499.384340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.384340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.464449 (E_RNA) where: Base-Base interactions energy: -376.450 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.135 local terms energy: -131.878797 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -486.589262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.589262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.536804 (E_RNA) where: Base-Base interactions energy: -359.875 where: short stacking energy: -132.701 Base-Backbone interact. energy: 0.783 local terms energy: -128.445264 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -607.321862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573242 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.006 local terms energy: -166.131925 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -50.453 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -603.090770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139850 (E_RNA) where: Base-Base interactions energy: -444.825 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.046 local terms energy: -158.268070 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -590.557405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848972 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.005 local terms energy: -153.892180 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -50.749 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -581.431895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547078 (E_RNA) where: Base-Base interactions energy: -425.802 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.172 local terms energy: -155.572991 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.240 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -588.753826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.219614 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.047 local terms energy: -154.139865 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -47.646 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -591.533444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.832030 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.124 local terms energy: -161.561440 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.906 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: 96 Temperature: 1.200000 Total energy: -561.300715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593987 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.026 local terms energy: -145.574157 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.293 (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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -481.450847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.450847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.539733 (E_RNA) where: Base-Base interactions energy: -363.188 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.032 local terms energy: -121.356304 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -503.508393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.508393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.292359 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.260 local terms energy: -135.921089 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -490.687270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690775 (E_RNA) where: Base-Base interactions energy: -356.251 where: short stacking energy: -126.363 Base-Backbone interact. energy: -0.556 local terms energy: -134.883757 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.583632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.583632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722353 (E_RNA) where: Base-Base interactions energy: -448.345 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.001 local terms energy: -161.376629 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -598.442011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.442011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629492 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.009 local terms energy: -163.437991 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -51.136 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -596.782607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.092620 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -173.572 Base-Backbone interact. energy: -0.005 local terms energy: -155.936034 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.310 (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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -597.528980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.764919 (E_RNA) where: Base-Base interactions energy: -437.388 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.321 local terms energy: -160.055697 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -589.048479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.230371 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.014 local terms energy: -149.999953 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -560.333010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.333010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.894291 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.740 local terms energy: -150.109057 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -45.633 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -582.848239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.848239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.352527 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.004 local terms energy: -151.938330 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -48.132 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -507.720952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.720952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.059739 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -132.920 Base-Backbone interact. energy: 1.677 local terms energy: -133.926965 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -38.170 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: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -465.950913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.950913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.025581 (E_RNA) where: Base-Base interactions energy: -350.245 where: short stacking energy: -124.549 Base-Backbone interact. energy: -0.016 local terms energy: -116.764755 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -30.790 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: 97 Temperature: 1.350000 Total energy: -485.399913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.399913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.135027 (E_RNA) where: Base-Base interactions energy: -367.770 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.643 local terms energy: -119.721386 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -603.915329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.915329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.276982 (E_RNA) where: Base-Base interactions energy: -446.863 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.001 local terms energy: -157.412923 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.463 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -612.927808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.927808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.023558 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.041 local terms energy: -164.484055 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -598.330667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705805 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.122 local terms energy: -162.355103 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -589.657791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.657791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.056982 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.674112 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.937 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -580.793964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.793964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822862 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.001 local terms energy: -153.680983 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -565.420121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.420121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265040 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.049 local terms energy: -155.377342 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.324 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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -569.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477456 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.059 local terms energy: -139.947108 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.701 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -509.169341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.169341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.728600 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -142.417 Base-Backbone interact. energy: 5.662 local terms energy: -133.695514 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -496.309484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.309484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.736388 (E_RNA) where: Base-Base interactions energy: -375.114 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.115 local terms energy: -121.506914 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -458.133911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.133911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.586729 (E_RNA) where: Base-Base interactions energy: -346.710 where: short stacking energy: -127.068 Base-Backbone interact. energy: 1.224 local terms energy: -118.961013 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -596.291530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.291530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488436 (E_RNA) where: Base-Base interactions energy: -438.972 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.004 local terms energy: -157.512419 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -48.820 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -599.901342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.901342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214321 (E_RNA) where: Base-Base interactions energy: -449.284 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.001 local terms energy: -150.929190 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.705 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: 99 Temperature: 1.000000 Total energy: -608.742998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893422 (E_RNA) where: Base-Base interactions energy: -451.386 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.004 local terms energy: -157.503697 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -595.310408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.310408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897712 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.292 local terms energy: -157.781082 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -581.738441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.738441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.182387 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.159 local terms energy: -152.692443 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -568.183344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.685424 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.044 local terms energy: -133.688465 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.794 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -558.557648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044497 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.012 local terms energy: -140.984318 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -504.137904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.137904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.566132 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -140.971 Base-Backbone interact. energy: -1.892 local terms energy: -139.666178 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 3.428 (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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -499.912743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.912743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.245295 (E_RNA) where: Base-Base interactions energy: -370.891 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.367 local terms energy: -128.987740 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -35.750 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -470.044425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.044425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.245136 (E_RNA) where: Base-Base interactions energy: -342.505 where: short stacking energy: -130.260 Base-Backbone interact. energy: 0.617 local terms energy: -132.222114 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -603.156777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.346418 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.280 local terms energy: -159.735593 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.802457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.802457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360804 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.217 local terms energy: -162.303693 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -597.234144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.234144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831215 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.000 local terms energy: -166.810850 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -51.094 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -587.138753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.138753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314979 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.002 local terms energy: -162.161541 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -581.300911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630282 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.239 local terms energy: -157.321949 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.937 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -586.425595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.568981 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -158.238170 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -52.126 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: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -525.178119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.178119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.175534 (E_RNA) where: Base-Base interactions energy: -386.192 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.500 local terms energy: -142.482921 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -560.776926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261710 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.455 local terms energy: -138.849064 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -481.822142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.822142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.102141 (E_RNA) where: Base-Base interactions energy: -358.122 where: short stacking energy: -133.280 Base-Backbone interact. energy: 2.493 local terms energy: -130.433875 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -496.269516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.269516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.722972 (E_RNA) where: Base-Base interactions energy: -372.399 where: short stacking energy: -133.585 Base-Backbone interact. energy: 0.238 local terms energy: -129.562282 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -609.366831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.429331 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.049 local terms energy: -162.827931 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -52.999 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: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -606.317623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655804 (E_RNA) where: Base-Base interactions energy: -445.699 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.007 local terms energy: -160.949591 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -596.190626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.190626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447805 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.001 local terms energy: -155.828081 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -592.359248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.359248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725799 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.011 local terms energy: -153.932350 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -571.145671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.145671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290373 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.008 local terms energy: -146.616419 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -572.568105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.568105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128314 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.267 local terms energy: -147.298906 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -527.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.435750 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -148.181 Base-Backbone interact. energy: 5.511 local terms energy: -135.258974 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -558.079037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519880 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.282 local terms energy: -148.928525 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -480.157436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.157436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.897314 (E_RNA) where: Base-Base interactions energy: -353.720 where: short stacking energy: -130.769 Base-Backbone interact. energy: -0.337 local terms energy: -128.521504 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -483.128800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.128800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.800975 (E_RNA) where: Base-Base interactions energy: -360.443 where: short stacking energy: -133.811 Base-Backbone interact. energy: 0.772 local terms energy: -124.130179 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -37.924 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: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -609.354084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.581014 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.003 local terms energy: -167.428904 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -609.354195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523159 (E_RNA) where: Base-Base interactions energy: -448.966 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.031 local terms energy: -160.526766 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -595.316809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.316809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987611 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.002 local terms energy: -164.408645 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -48.938 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: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -593.885650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.885650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.118303 (E_RNA) where: Base-Base interactions energy: -434.082 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.009 local terms energy: -160.027260 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -581.852425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.852425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154288 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.002 local terms energy: -140.066927 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -569.358204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.358204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.615064 (E_RNA) where: Base-Base interactions energy: -424.143 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.002 local terms energy: -146.153228 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -566.099698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513537 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.127 local terms energy: -145.109307 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -496.761589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.761589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238045 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -131.087 Base-Backbone interact. energy: 9.219 local terms energy: -144.873059 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -501.185518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.185518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.614720 (E_RNA) where: Base-Base interactions energy: -370.290 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.742 local terms energy: -130.582764 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -39.603 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -475.805864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.805864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.787405 (E_RNA) where: Base-Base interactions energy: -353.845 where: short stacking energy: -133.331 Base-Backbone interact. energy: 0.036 local terms energy: -127.822784 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -610.563553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.668171 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.000 local terms energy: -165.361641 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.954 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -605.377886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.377886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.483307 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.003 local terms energy: -164.986917 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -52.040 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: 103 Temperature: 1.000000 Total energy: -600.842762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002540 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.574 local terms energy: -157.589678 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.635 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: 103 Temperature: 1.050000 Total energy: -588.663090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982449 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.003 local terms energy: -156.748271 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -585.310030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714513 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.002 local terms energy: -157.831377 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -583.971392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.196643 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.615 local terms energy: -158.737484 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -575.648006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890600 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.045 local terms energy: -145.454821 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -50.502 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: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -514.087448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.087448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.847007 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.489 local terms energy: -134.889436 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -38.948 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -505.051207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.051207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.784190 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -141.316 Base-Backbone interact. energy: -0.063 local terms energy: -120.310698 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -38.597 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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -450.673619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.673619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.877737 (E_RNA) where: Base-Base interactions energy: -328.014 where: short stacking energy: -125.696 Base-Backbone interact. energy: 0.153 local terms energy: -128.016157 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -611.553297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.553297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.603333 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.001 local terms energy: -163.501976 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.924 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -600.697823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.697823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076814 (E_RNA) where: Base-Base interactions energy: -438.608 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.001 local terms energy: -162.467817 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.862 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -597.365040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843712 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.006 local terms energy: -164.384262 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -599.880257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.347246 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.000 local terms energy: -164.335504 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -579.264310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.264310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.366003 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.043 local terms energy: -146.251412 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -574.940109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.338315 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.001 local terms energy: -151.274058 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -575.655538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072097 (E_RNA) where: Base-Base interactions energy: -420.560 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.043 local terms energy: -155.468407 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.993 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -527.434568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.434568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.835124 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.650 local terms energy: -132.469600 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -491.817139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.817139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.423794 (E_RNA) where: Base-Base interactions energy: -379.562 where: short stacking energy: -143.701 Base-Backbone interact. energy: -1.036 local terms energy: -111.826368 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -34.933 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -453.679983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.679983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.686412 (E_RNA) where: Base-Base interactions energy: -332.556 where: short stacking energy: -131.327 Base-Backbone interact. energy: -0.262 local terms energy: -128.868342 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -610.106871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.106871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.625534 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.042 local terms energy: -172.038931 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -51.775 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: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -610.841838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.841838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.974181 (E_RNA) where: Base-Base interactions energy: -444.543 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.000 local terms energy: -166.430328 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.677 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -603.111457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266905 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.005 local terms energy: -162.072195 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -590.643058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.643058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328618 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.001 local terms energy: -158.138278 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.604 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -597.955656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257148 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.001 local terms energy: -160.879534 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -578.874324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337662 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.002 local terms energy: -154.530899 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.117 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: 105 Temperature: 1.200000 Total energy: -584.070786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245537 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.001 local terms energy: -150.374922 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -46.832 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -513.417884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.417884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.671152 (E_RNA) where: Base-Base interactions energy: -397.319 where: short stacking energy: -146.099 Base-Backbone interact. energy: 0.055 local terms energy: -116.406961 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -501.931162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.931162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.657129 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -136.133 Base-Backbone interact. energy: 0.136 local terms energy: -131.380088 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -477.949474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.949474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.792384 (E_RNA) where: Base-Base interactions energy: -357.142 where: short stacking energy: -135.869 Base-Backbone interact. energy: 0.175 local terms energy: -125.913399 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.225655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574608 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.002 local terms energy: -159.446887 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -611.335067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.335067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.515297 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -174.688 Base-Backbone interact. energy: -0.005 local terms energy: -167.038332 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.937 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -589.343520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.413847 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.002 local terms energy: -159.709935 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -596.698208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.698208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789974 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.332 local terms energy: -152.789597 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.253 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -584.180470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.180470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.635001 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.048 local terms energy: -156.750044 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -588.391987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529924 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.042 local terms energy: -156.027085 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.764 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -528.078074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.078074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736073 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -141.380 Base-Backbone interact. energy: 2.489 local terms energy: -141.617542 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -565.404398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754807 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.149 local terms energy: -155.647608 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.809 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -472.146129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.146129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.950657 (E_RNA) where: Base-Base interactions energy: -335.881 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.461 local terms energy: -138.608800 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -503.458142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.818908 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -129.145 Base-Backbone interact. energy: -1.011 local terms energy: -141.151670 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -615.401851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.401851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.922133 (E_RNA) where: Base-Base interactions energy: -449.826 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.004 local terms energy: -166.754016 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -624.882429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.882429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.127578 (E_RNA) where: Base-Base interactions energy: -451.428 where: short stacking energy: -177.428 Base-Backbone interact. energy: -0.005 local terms energy: -173.694758 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -52.065 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: 107 Temperature: 1.000000 Total energy: -588.717879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195406 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.075 local terms energy: -157.078486 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -584.075523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.075523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254788 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.001 local terms energy: -148.133736 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -586.234940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.234940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.391111 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.013 local terms energy: -156.637145 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.483 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -585.419867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.955344 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.027 local terms energy: -158.641547 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -534.021778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.021778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.812289 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -153.856 Base-Backbone interact. energy: 1.501 local terms energy: -129.870278 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -37.770 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -551.743962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.743962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.079648 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.185 local terms energy: -147.508967 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -501.497098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.497098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.386912 (E_RNA) where: Base-Base interactions energy: -359.855 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.003 local terms energy: -144.529179 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -489.628316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.213502 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -143.169 Base-Backbone interact. energy: 8.514 local terms energy: -124.650580 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.763206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.763206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.076150 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.001 local terms energy: -171.389273 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -598.031990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.031990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129084 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.058 local terms energy: -155.050203 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.097 (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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -598.784133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.784133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996217 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.003 local terms energy: -168.523776 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -52.033 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: 108 Temperature: 1.050000 Total energy: -584.374222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.374222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.600952 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.003 local terms energy: -144.361561 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -46.440 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -586.364917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931131 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.001 local terms energy: -156.210055 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -573.820903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560433 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.001 local terms energy: -137.218044 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -570.223611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.223611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497752 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.002 local terms energy: -163.801391 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -520.892457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.892457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.304404 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.406 local terms energy: -130.292761 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -38.073 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -497.913403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.913403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.846818 (E_RNA) where: Base-Base interactions energy: -364.927 where: short stacking energy: -125.803 Base-Backbone interact. energy: -0.087 local terms energy: -136.832474 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -488.145592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.128253 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.947 local terms energy: -142.630470 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -615.076466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.076466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.122265 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.280 local terms energy: -167.712230 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -601.774605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862996 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.042 local terms energy: -155.436812 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -603.555951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.133252 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.003 local terms energy: -160.170128 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -601.097853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124508 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.003 local terms energy: -160.498010 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -587.831127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.831127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997711 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.003 local terms energy: -149.770876 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -575.704245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.704245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470475 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.044 local terms energy: -149.983507 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -576.783178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.783178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059875 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.000 local terms energy: -154.751357 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -508.918137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.918137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.090870 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.429 local terms energy: -122.114273 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -37.110 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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -504.348984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.348984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.670375 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -141.255 Base-Backbone interact. energy: 3.417 local terms energy: -120.620882 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -37.974 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -479.014114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.014114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.311930 (E_RNA) where: Base-Base interactions energy: -369.375 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.102 local terms energy: -111.834361 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -620.341034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.341034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.531987 (E_RNA) where: Base-Base interactions energy: -458.061 where: short stacking energy: -179.695 Base-Backbone interact. energy: -0.001 local terms energy: -162.470340 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -598.370347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516893 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.005 local terms energy: -154.074176 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -596.817133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052677 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.239 local terms energy: -170.212235 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -600.766559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.766559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061508 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.046 local terms energy: -161.234472 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -587.219190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476589 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.003 local terms energy: -158.623421 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -580.351785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739992 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.037 local terms energy: -151.285243 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -578.742304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530692 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.818 local terms energy: -153.901147 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -525.108154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.108154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.942683 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -151.567 Base-Backbone interact. energy: -1.499 local terms energy: -129.736904 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -533.260500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.434300 (E_RNA) where: Base-Base interactions energy: -395.121 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.105 local terms energy: -138.208912 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -46.056 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -499.940791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.658231 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -143.542 Base-Backbone interact. energy: 1.479 local terms energy: -129.105703 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -610.471063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.612119 (E_RNA) where: Base-Base interactions energy: -441.250 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.044 local terms energy: -169.318047 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -601.799623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.799623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.074098 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.289 local terms energy: -162.694817 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -596.562616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.562616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777286 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.001 local terms energy: -162.561596 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -591.813450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.813450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326948 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.041 local terms energy: -154.890969 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -51.984 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -588.778164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.778164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.284403 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.122 local terms energy: -159.406209 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -577.579150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.701527 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.005 local terms energy: -146.690586 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -561.966020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.966020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.243068 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.014 local terms energy: -155.678487 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -566.074892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.074892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384792 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.012 local terms energy: -147.644849 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.728 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -498.203994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.203994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.281774 (E_RNA) where: Base-Base interactions energy: -370.208 where: short stacking energy: -144.186 Base-Backbone interact. energy: 2.069 local terms energy: -131.142262 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -38.647 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -492.389149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.389149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.901717 (E_RNA) where: Base-Base interactions energy: -368.871 where: short stacking energy: -138.858 Base-Backbone interact. energy: 2.408 local terms energy: -127.438694 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -616.069217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.069217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.122782 (E_RNA) where: Base-Base interactions energy: -451.014 where: short stacking energy: -175.643 Base-Backbone interact. energy: -0.001 local terms energy: -165.108075 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.762 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -597.384631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.384631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606371 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.501 local terms energy: -161.170803 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -601.354013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067190 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.281 local terms energy: -158.246340 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -593.877491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229445 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.004 local terms energy: -159.309951 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -588.282157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797696 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.280 local terms energy: -155.855966 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -46.908 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -577.199040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.199040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509381 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -164.323 Base-Backbone interact. energy: 0.080 local terms energy: -145.819810 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.965 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: 112 Temperature: 1.200000 Total energy: -569.523559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776480 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.661 local terms energy: -152.036212 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -561.894779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.894779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.438753 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.013 local terms energy: -138.472327 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -482.797628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.797628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.247484 (E_RNA) where: Base-Base interactions energy: -362.773 where: short stacking energy: -136.388 Base-Backbone interact. energy: 0.950 local terms energy: -122.425081 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -510.561078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.561078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.168324 (E_RNA) where: Base-Base interactions energy: -374.811 where: short stacking energy: -142.949 Base-Backbone interact. energy: -2.033 local terms energy: -134.323903 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -38.861 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -618.837867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.837867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.127390 (E_RNA) where: Base-Base interactions energy: -447.188 where: short stacking energy: -175.945 Base-Backbone interact. energy: -0.293 local terms energy: -171.646483 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -608.410182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480237 (E_RNA) where: Base-Base interactions energy: -446.811 where: short stacking energy: -175.258 Base-Backbone interact. energy: -0.159 local terms energy: -161.510306 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -597.558284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719031 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.240 local terms energy: -161.251309 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.385 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -592.321221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520350 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.001 local terms energy: -159.113320 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -576.604940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.604940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.740777 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.242 local terms energy: -143.547963 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -584.709910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.709910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.018233 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.004 local terms energy: -153.940542 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -49.612 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: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -563.425182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218574 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -150.475 Base-Backbone interact. energy: 0.133 local terms energy: -162.960050 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.165 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -556.129277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045131 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.337 local terms energy: -148.101781 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -499.138724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.094267 (E_RNA) where: Base-Base interactions energy: -371.819 where: short stacking energy: -132.108 Base-Backbone interact. energy: 0.398 local terms energy: -128.673742 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -38.155 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: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -510.879875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.879875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.182810 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.458 local terms energy: -131.050524 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -40.231 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: 114 Temperature: 0.900000 Total energy: -617.238022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.238022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.395513 (E_RNA) where: Base-Base interactions energy: -445.998 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.159 local terms energy: -171.238070 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -604.652965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.652965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.888405 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.002 local terms energy: -163.938447 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -52.488 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -594.918294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.996341 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.046 local terms energy: -157.898945 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.048 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -588.215470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.215470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496835 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.007 local terms energy: -165.397929 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -585.092006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466608 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.001 local terms energy: -157.144042 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.106 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: 114 Temperature: 1.150000 Total energy: -572.184383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.184383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753058 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.003 local terms energy: -150.159537 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -556.392456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.553103 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.006 local terms energy: -140.937980 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -555.070137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.497999 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.137 local terms energy: -136.383172 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -49.321 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: 114 Temperature: 1.300000 Total energy: -513.210782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.210782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.953096 (E_RNA) where: Base-Base interactions energy: -376.759 where: short stacking energy: -136.263 Base-Backbone interact. energy: 2.443 local terms energy: -139.637192 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -40.841 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: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -495.288327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.288327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.198607 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -138.188 Base-Backbone interact. energy: -0.214 local terms energy: -130.931936 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -603.676729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813032 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.005 local terms energy: -163.027639 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -601.690058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785178 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.000 local terms energy: -163.371384 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -587.272342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587958 (E_RNA) where: Base-Base interactions energy: -431.377 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.000 local terms energy: -156.211094 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -586.647688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.647688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985179 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.002 local terms energy: -156.615215 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.034 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: 115 Temperature: 1.100000 Total energy: -585.085600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571920 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.005 local terms energy: -153.154792 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -50.853 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -570.371926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631113 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.001 local terms energy: -151.158748 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -565.394236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844781 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.009 local terms energy: -139.414155 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -569.043455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169752 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.373 local terms energy: -152.285019 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -47.316 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -509.369371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.369371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.864389 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -140.106 Base-Backbone interact. energy: 5.303 local terms energy: -137.674644 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -496.698884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.698884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.353605 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.477 local terms energy: -104.574070 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -35.761 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -602.391756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846495 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.017 local terms energy: -156.541823 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -50.125 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: 116 Temperature: 0.950000 Total energy: -601.109196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.109196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574384 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.005 local terms energy: -162.187748 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.533 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: 116 Temperature: 1.000000 Total energy: -601.885128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.885128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013192 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.576 local terms energy: -166.239101 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -588.712895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850166 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.281 local terms energy: -147.527747 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -589.563117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.563117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812975 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.001 local terms energy: -159.337824 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -576.706402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.706402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975088 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.001 local terms energy: -149.059933 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -571.671469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.671469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.888403 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.006 local terms energy: -134.727636 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -573.854539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168327 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.002 local terms energy: -146.574418 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -47.833 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: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -488.211204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.211204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.259545 (E_RNA) where: Base-Base interactions energy: -355.390 where: short stacking energy: -130.799 Base-Backbone interact. energy: 1.056 local terms energy: -135.925039 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -40.884 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -511.830738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.830738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229258 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -143.191 Base-Backbone interact. energy: 0.084 local terms energy: -132.870017 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -41.353 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -601.318975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.318975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497908 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.003 local terms energy: -157.811628 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -50.974 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: 117 Temperature: 0.950000 Total energy: -605.450555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.760687 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.413 local terms energy: -155.323743 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -606.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.051735 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.001 local terms energy: -163.922258 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -597.815573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.815573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280132 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.042 local terms energy: -158.678287 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.625 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -583.931704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.164919 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.092 local terms energy: -147.450255 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -50.575 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -578.897254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.897254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.366928 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.123 local terms energy: -153.973603 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.234 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -564.963624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.963624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.704271 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.127 local terms energy: -141.751453 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -562.144641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.144641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309597 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.576 local terms energy: -135.278432 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -45.494 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -492.576969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.576969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.329522 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -143.217 Base-Backbone interact. energy: 0.850 local terms energy: -130.221664 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -35.027 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: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -496.868249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.529990 (E_RNA) where: Base-Base interactions energy: -367.352 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.624 local terms energy: -132.553741 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -613.875334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.875334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.178515 (E_RNA) where: Base-Base interactions energy: -443.245 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.001 local terms energy: -170.933339 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -606.143653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.143653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435521 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.123 local terms energy: -168.773227 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.896 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -606.808187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.808187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.881988 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.000 local terms energy: -167.968795 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -599.131837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.131837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453828 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.075 local terms energy: -162.667170 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -578.534507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.534507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711318 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -164.158 Base-Backbone interact. energy: 0.704 local terms energy: -151.629128 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -585.686821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993108 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.575 local terms energy: -164.857138 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -575.952969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525862 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.001 local terms energy: -150.785036 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -572.765435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.091269 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.537 local terms energy: -147.157092 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -46.753 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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -503.572303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064928 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -144.128 Base-Backbone interact. energy: 0.231 local terms energy: -121.301879 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -478.931687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.931687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.591572 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.223 local terms energy: -124.996573 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -611.970449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398327 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.238 local terms energy: -175.202709 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -605.795739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.054885 (E_RNA) where: Base-Base interactions energy: -442.833 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.001 local terms energy: -163.220374 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -50.921 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: 119 Temperature: 1.000000 Total energy: -604.614664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.060999 (E_RNA) where: Base-Base interactions energy: -448.510 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.004 local terms energy: -156.547303 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.881 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: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -576.223741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.223741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427228 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.294 local terms energy: -150.439098 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -586.157237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.157237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.363280 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.004 local terms energy: -145.896922 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -581.161328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.161328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877379 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.001 local terms energy: -151.933175 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.232 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -574.504222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.504222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723695 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.006 local terms energy: -153.198956 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -576.926486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041022 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.000 local terms energy: -151.697506 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -511.346535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.346535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.066516 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -141.645 Base-Backbone interact. energy: 2.163 local terms energy: -134.021722 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.782 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -474.807364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.807364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.291410 (E_RNA) where: Base-Base interactions energy: -369.127 where: short stacking energy: -134.073 Base-Backbone interact. energy: 1.167 local terms energy: -109.331562 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -613.257533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.257533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.569242 (E_RNA) where: Base-Base interactions energy: -443.476 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.001 local terms energy: -170.091756 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -605.211898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306625 (E_RNA) where: Base-Base interactions energy: -438.680 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.244 local terms energy: -166.382489 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -598.238264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.238264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412421 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.001 local terms energy: -160.955162 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -583.544543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.544543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808044 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.011 local terms energy: -159.899514 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -583.755005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077078 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.213 local terms energy: -146.361564 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -585.867515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.677359 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.221 local terms energy: -157.508537 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -563.192817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.192817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.543382 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.043 local terms energy: -137.928978 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -552.144557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.144557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.578403 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.576 local terms energy: -137.259979 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -487.938381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.635987 (E_RNA) where: Base-Base interactions energy: -374.899 where: short stacking energy: -139.709 Base-Backbone interact. energy: -0.726 local terms energy: -114.010875 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -483.062587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.062587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.682523 (E_RNA) where: Base-Base interactions energy: -371.456 where: short stacking energy: -136.789 Base-Backbone interact. energy: 1.840 local terms energy: -114.066934 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -38.131 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -613.920529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.920529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.196992 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.001 local terms energy: -171.962394 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -599.422022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740155 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.413 local terms energy: -158.645221 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -604.014557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.014557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164992 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.005 local terms energy: -164.070692 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -598.350847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.696032 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.004 local terms energy: -164.462096 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -582.422375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506767 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.002 local terms energy: -149.928409 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -45.892 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -584.159200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398516 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.158 local terms energy: -158.401047 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -576.157703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305898 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.009 local terms energy: -149.693169 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -501.498358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.498358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.689788 (E_RNA) where: Base-Base interactions energy: -373.771 where: short stacking energy: -136.890 Base-Backbone interact. energy: 2.361 local terms energy: -134.279260 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -568.316287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.377483 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.002 local terms energy: -152.618970 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -481.539976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.539976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.018489 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.825 local terms energy: -115.209560 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -600.302647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.604552 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.001 local terms energy: -157.226484 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.097 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: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -604.827659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940992 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.027 local terms energy: -162.429649 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -601.347576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.347576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.538131 (E_RNA) where: Base-Base interactions energy: -442.789 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.159 local terms energy: -158.589847 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -592.253119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.253119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500116 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.004 local terms energy: -147.998621 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -588.209061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312741 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.008 local terms energy: -157.875098 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.360 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -571.467462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073504 (E_RNA) where: Base-Base interactions energy: -427.735 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.002 local terms energy: -144.336805 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -46.988 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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -571.033474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243501 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.002 local terms energy: -155.912881 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -486.600316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.680667 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -144.140 Base-Backbone interact. energy: 1.179 local terms energy: -123.431161 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 3.080 (S_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: 122 Temperature: 1.300000 Total energy: -543.288921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.288921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569656 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.005 local terms energy: -141.130758 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -465.049135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.049135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.828954 (E_RNA) where: Base-Base interactions energy: -348.653 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.303 local terms energy: -117.464730 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -605.993713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.993713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151138 (E_RNA) where: Base-Base interactions energy: -448.020 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.003 local terms energy: -158.127748 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -607.974776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.974776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.106854 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.001 local terms energy: -166.855069 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.777 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -602.098030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.098030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.470072 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.239 local terms energy: -164.345241 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -589.428100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601725 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.001 local terms energy: -154.397278 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -589.300435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.300435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754133 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.005 local terms energy: -158.731384 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -570.892885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.892885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195438 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.008 local terms energy: -151.042285 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -47.527 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -577.222922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.675887 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.019 local terms energy: -152.485811 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.013 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -559.023008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773555 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.001 local terms energy: -138.320955 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -478.149627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.149627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.001509 (E_RNA) where: Base-Base interactions energy: -358.168 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.316 local terms energy: -122.516737 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -479.790691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.268000 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.977 local terms energy: -112.957040 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -610.031872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.031872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.177417 (E_RNA) where: Base-Base interactions energy: -446.943 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.001 local terms energy: -163.233544 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.661 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -605.962664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.962664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.183140 (E_RNA) where: Base-Base interactions energy: -442.303 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.122 local terms energy: -163.757618 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -601.420807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.817296 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.001 local terms energy: -165.739015 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -593.261723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.492550 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.529 local terms energy: -165.266132 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -591.011057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280195 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.045 local terms energy: -154.039483 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.057 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -581.871475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.062472 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.134 local terms energy: -152.660201 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.955 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -576.080089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.507576 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.002 local terms energy: -134.033941 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -560.919988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.089050 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.000 local terms energy: -143.885567 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -499.159524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.159524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601108 (E_RNA) where: Base-Base interactions energy: -382.074 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.717 local terms energy: -116.810294 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -482.186649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.186649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.432375 (E_RNA) where: Base-Base interactions energy: -357.073 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.459 local terms energy: -126.899961 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -38.016 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: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -615.701982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.701982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.118413 (E_RNA) where: Base-Base interactions energy: -447.732 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.041 local terms energy: -168.345386 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -51.946 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -608.671295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781026 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.001 local terms energy: -167.493406 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -591.107513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540113 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.279 local terms energy: -155.533313 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.280 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -596.003266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257963 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.245 local terms energy: -165.170510 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -47.882 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: 125 Temperature: 1.100000 Total energy: -598.090608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.331938 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.001 local terms energy: -157.502367 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -52.209 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -572.110110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.110110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787375 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.176 local terms energy: -158.449078 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -571.187893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.465853 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.244 local terms energy: -149.855789 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -47.604 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -558.620083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.067806 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.123 local terms energy: -147.279051 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -47.673 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: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -508.537000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.537000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.900901 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -136.067 Base-Backbone interact. energy: 0.012 local terms energy: -129.159888 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -37.542 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -479.022955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.022955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.235064 (E_RNA) where: Base-Base interactions energy: -366.506 where: short stacking energy: -136.095 Base-Backbone interact. energy: 0.222 local terms energy: -114.951513 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -35.759 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: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.823004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.823004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285765 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.003 local terms energy: -171.301918 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -605.258418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384384 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.007 local terms energy: -160.686952 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -596.661372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785799 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.001 local terms energy: -155.988371 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -593.038049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.038049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141113 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.005 local terms energy: -158.914113 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -46.907 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -578.625968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.009067 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.003 local terms energy: -149.775617 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -571.831569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993507 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.006 local terms energy: -142.179705 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.441 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: 126 Temperature: 1.200000 Total energy: -559.364366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.735579 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.349 local terms energy: -135.326605 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -45.276 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -567.088770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.594295 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.000 local terms energy: -143.882812 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -46.570 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: 126 Temperature: 1.300000 Total energy: -476.674552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.674552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.127886 (E_RNA) where: Base-Base interactions energy: -344.769 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.275 local terms energy: -134.083213 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -491.744947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.744947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.633325 (E_RNA) where: Base-Base interactions energy: -360.550 where: short stacking energy: -128.376 Base-Backbone interact. energy: 0.139 local terms energy: -132.222899 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -37.594 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -611.476949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.476949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.630820 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -168.149565 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -603.540091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.540091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.038230 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.046 local terms energy: -163.798290 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -599.734919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.842379 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.042 local terms energy: -164.180278 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -582.143718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853879 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.239 local terms energy: -142.652710 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -577.247628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.487214 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.004 local terms energy: -153.099939 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -582.345060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.535824 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.000 local terms energy: -150.709904 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -572.488344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.488344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056410 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.002 local terms energy: -152.653321 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.708 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -574.102601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935509 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -163.187 Base-Backbone interact. energy: 0.201 local terms energy: -159.206759 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -50.319 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -497.015085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.015085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.002097 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -143.760 Base-Backbone interact. energy: 0.423 local terms energy: -129.480913 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -497.485738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.485738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.625064 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -144.278 Base-Backbone interact. energy: 1.146 local terms energy: -130.123004 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -38.552 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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -610.431888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.431888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699037 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.000 local terms energy: -171.494885 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.068 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -600.069902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.069902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400258 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.001 local terms energy: -161.038504 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -593.612295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974195 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -169.366 Base-Backbone interact. energy: 0.320 local terms energy: -160.529865 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -585.125444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.125444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460663 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.281 local terms energy: -143.888712 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -581.217109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613229 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.329 local terms energy: -148.592558 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.396 (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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -583.451838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632590 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.752 local terms energy: -152.335702 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.313 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: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -575.837551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642224 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -154.064450 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -563.180763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331411 (E_RNA) where: Base-Base interactions energy: -427.126 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.003 local terms energy: -136.202633 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.534 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -497.708616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.708616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.563657 (E_RNA) where: Base-Base interactions energy: -367.211 where: short stacking energy: -132.038 Base-Backbone interact. energy: 0.034 local terms energy: -131.385841 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -36.302 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: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -485.197969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.197969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.180190 (E_RNA) where: Base-Base interactions energy: -357.055 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.495 local terms energy: -129.630471 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.260729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.260729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.544292 (E_RNA) where: Base-Base interactions energy: -446.274 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.004 local terms energy: -167.266666 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -50.995 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -597.410875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.732731 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.016 local terms energy: -164.084096 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.530211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755999 (E_RNA) where: Base-Base interactions energy: -439.289 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.124 local terms energy: -154.595788 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -596.933590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.933590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503520 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.001 local terms energy: -160.202001 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -583.217556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717238 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.001 local terms energy: -154.288199 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -587.173225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.173225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258355 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.002 local terms energy: -160.498638 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -49.872 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -563.884711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292092 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.042 local terms energy: -140.859264 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.642 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -558.868149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.959010 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.054 local terms energy: -132.120124 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -45.274 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -487.841356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.841356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503665 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -138.720 Base-Backbone interact. energy: -1.049 local terms energy: -127.449699 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -491.132084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.132084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580219 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -134.951 Base-Backbone interact. energy: 0.755 local terms energy: -128.339661 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -607.441567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.441567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.771145 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.003 local terms energy: -163.905500 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -604.280093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416999 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.004 local terms energy: -164.367866 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -590.535581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720567 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.596 local terms energy: -162.885038 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.294 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -587.730425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984070 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.002 local terms energy: -151.697892 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.254 (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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -588.449113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.793603 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.001 local terms energy: -154.561654 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.539 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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -583.391559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.391559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.720438 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -151.290731 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -571.036637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331080 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.003 local terms energy: -145.406919 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -50.236 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -562.605255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.605255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842777 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.463525 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -487.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068460 (E_RNA) where: Base-Base interactions energy: -365.216 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.498 local terms energy: -124.354449 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -468.148785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.148785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.217460 (E_RNA) where: Base-Base interactions energy: -344.194 where: short stacking energy: -127.091 Base-Backbone interact. energy: 0.689 local terms energy: -126.712276 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -618.057176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.057176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.212676 (E_RNA) where: Base-Base interactions energy: -451.999 where: short stacking energy: -177.119 Base-Backbone interact. energy: -0.001 local terms energy: -166.211963 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.529 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -602.713658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804043 (E_RNA) where: Base-Base interactions energy: -449.007 where: short stacking energy: -176.606 Base-Backbone interact. energy: -0.002 local terms energy: -153.795378 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -52.156 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: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -589.314365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.759158 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.003 local terms energy: -155.454850 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.920 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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -600.194606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.194606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.326317 (E_RNA) where: Base-Base interactions energy: -448.305 where: short stacking energy: -176.338 Base-Backbone interact. energy: -0.082 local terms energy: -151.939711 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -587.609137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829221 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.010 local terms energy: -150.199745 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.980 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -575.970564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.970564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.539258 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.004 local terms energy: -151.103918 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -572.218549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.653783 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.215 local terms energy: -149.467544 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -571.185155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.502244 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.002 local terms energy: -145.213301 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -48.188 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: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -482.551415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.551415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.130761 (E_RNA) where: Base-Base interactions energy: -366.786 where: short stacking energy: -135.570 Base-Backbone interact. energy: 0.125 local terms energy: -116.469908 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.206 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -490.938169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.938169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.909062 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.478 local terms energy: -122.320361 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 3.971 (S_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: 132 Temperature: 0.900000 Total energy: -612.412229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.412229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.704981 (E_RNA) where: Base-Base interactions energy: -443.432 where: short stacking energy: -174.882 Base-Backbone interact. energy: -0.000 local terms energy: -169.272426 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -596.037765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.037765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.362917 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.001 local terms energy: -160.885071 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.542784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710079 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.043 local terms energy: -160.397097 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.862 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: 132 Temperature: 1.050000 Total energy: -589.851312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.139627 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.002 local terms energy: -160.678006 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.768 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -582.019235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.019235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694622 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.239 local terms energy: -147.284474 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -569.733632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.801333 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.010 local terms energy: -154.797246 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -572.856604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250909 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.000 local terms energy: -151.659642 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -570.448876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.185793 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.002 local terms energy: -158.375511 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -502.794565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.794565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815357 (E_RNA) where: Base-Base interactions energy: -387.805 where: short stacking energy: -150.654 Base-Backbone interact. energy: 1.528 local terms energy: -119.538146 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -464.966941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.966941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.358201 (E_RNA) where: Base-Base interactions energy: -332.089 where: short stacking energy: -112.795 Base-Backbone interact. energy: 0.022 local terms energy: -134.291290 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -38.036 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -608.348200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.348200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690628 (E_RNA) where: Base-Base interactions energy: -454.892 where: short stacking energy: -177.564 Base-Backbone interact. energy: -0.018 local terms energy: -153.970762 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -603.119633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.119633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388988 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.452 local terms energy: -160.134317 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -593.890756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.890756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993194 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.002 local terms energy: -152.067512 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -47.360 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -593.583539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.986320 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -166.571 Base-Backbone interact. energy: 0.424 local terms energy: -158.918918 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -584.290618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.290618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824817 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.001 local terms energy: -153.359433 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -575.589837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137459 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.159 local terms energy: -151.981479 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.109 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -573.033204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146917 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.003 local terms energy: -145.321389 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.049 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -559.669549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922812 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.083 local terms energy: -146.778581 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -490.790260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.790260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.614908 (E_RNA) where: Base-Base interactions energy: -367.123 where: short stacking energy: -135.140 Base-Backbone interact. energy: -0.411 local terms energy: -124.080906 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -475.788435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.788435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.877166 (E_RNA) where: Base-Base interactions energy: -343.994 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.103 local terms energy: -132.780409 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -607.326283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.326283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.520132 (E_RNA) where: Base-Base interactions energy: -446.747 where: short stacking energy: -174.469 Base-Backbone interact. energy: -0.296 local terms energy: -160.476820 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -598.172120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.390528 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.000 local terms energy: -161.729599 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -609.138162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.138162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.318983 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.163 local terms energy: -163.396959 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -579.392485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115416 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.001 local terms energy: -157.296588 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -579.094023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245739 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.002 local terms energy: -152.197577 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.121 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: 134 Temperature: 1.150000 Total energy: -567.359820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.359820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470214 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.001 local terms energy: -142.075621 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -46.562 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -567.123993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.505915 (E_RNA) where: Base-Base interactions energy: -425.287 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.041 local terms energy: -142.177493 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.905 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -563.972363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283017 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.001 local terms energy: -149.659734 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -483.437946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.437946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469348 (E_RNA) where: Base-Base interactions energy: -365.085 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.012 local terms energy: -120.372855 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -447.569283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.569283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.874166 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -122.239 Base-Backbone interact. energy: -1.064 local terms energy: -115.443734 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -614.644757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.644757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.798303 (E_RNA) where: Base-Base interactions energy: -454.050 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.123 local terms energy: -160.624798 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -605.308938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.308938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.537795 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.287 local terms energy: -162.813767 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -605.147037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.317126 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.238 local terms energy: -163.008425 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -588.985094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191648 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.042 local terms energy: -154.493935 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -581.465990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.465990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840903 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.001 local terms energy: -155.022088 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -578.890655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.890655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163475 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.291 local terms energy: -150.011750 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -565.342030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493109 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.001 local terms energy: -139.286186 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -561.738791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.191320 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.031 local terms energy: -147.360622 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -493.601215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.601215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.364785 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -145.108 Base-Backbone interact. energy: 0.520 local terms energy: -120.320106 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -458.621285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.621285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.618989 (E_RNA) where: Base-Base interactions energy: -340.990 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.221 local terms energy: -122.408467 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. 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: -616.132718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.132718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.607584 (E_RNA) where: Base-Base interactions energy: -446.611 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.141 local terms energy: -169.855937 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.590 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: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -612.956471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.956471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.089529 (E_RNA) where: Base-Base interactions energy: -448.552 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.002 local terms energy: -164.534875 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.753 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -597.740644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.867019 (E_RNA) where: Base-Base interactions energy: -438.297 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.000 local terms energy: -159.569894 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -49.530 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -584.550237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.550237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185206 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.238 local terms energy: -153.402332 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -583.117789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.117789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153757 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.003 local terms energy: -155.295258 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -50.861 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: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -587.041038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378937 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.007 local terms energy: -155.032085 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -567.968317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.968317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.056316 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.011 local terms energy: -148.139305 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -568.744266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985232 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.006 local terms energy: -137.088289 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -489.994823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.994823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.467548 (E_RNA) where: Base-Base interactions energy: -372.749 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.129 local terms energy: -118.589202 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -478.133260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.133260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.619487 (E_RNA) where: Base-Base interactions energy: -343.239 where: short stacking energy: -122.922 Base-Backbone interact. energy: 0.265 local terms energy: -136.646087 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -610.197416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.877217 (E_RNA) where: Base-Base interactions energy: -445.882 where: short stacking energy: -174.664 Base-Backbone interact. energy: 0.849 local terms energy: -165.843618 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.913 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -608.098836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281315 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -172.950 Base-Backbone interact. energy: -0.084 local terms energy: -167.943456 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -604.475457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.475457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999917 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -176.101 Base-Backbone interact. energy: -0.001 local terms energy: -159.879425 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -598.907974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.079580 (E_RNA) where: Base-Base interactions energy: -430.632 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.002 local terms energy: -168.445100 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -579.628566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994557 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.000 local terms energy: -156.844368 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.813 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -576.294785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650191 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.003 local terms energy: -147.002949 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -561.724270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890251 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.031 local terms energy: -152.852965 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -50.922 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -563.581008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.949831 (E_RNA) where: Base-Base interactions energy: -421.838 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.593 local terms energy: -141.518768 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.032 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -485.846622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.846622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.921277 (E_RNA) where: Base-Base interactions energy: -355.617 where: short stacking energy: -125.591 Base-Backbone interact. energy: 0.721 local terms energy: -132.024864 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.069 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: 137 Temperature: 1.350000 Total energy: -453.502573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.502573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.333143 (E_RNA) where: Base-Base interactions energy: -328.265 where: short stacking energy: -125.031 Base-Backbone interact. energy: -1.122 local terms energy: -125.945820 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -614.677437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.677437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.813148 (E_RNA) where: Base-Base interactions energy: -443.698 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.001 local terms energy: -171.114432 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -608.729033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.729033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885829 (E_RNA) where: Base-Base interactions energy: -448.033 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.001 local terms energy: -160.851840 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.545 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -595.941288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346344 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -175.007 Base-Backbone interact. energy: -0.003 local terms energy: -154.326488 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.692 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -599.527255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785633 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.001 local terms energy: -158.770533 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.119 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -585.561117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307667 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.001 local terms energy: -156.705402 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.744 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -563.698761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.698761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244111 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.004 local terms energy: -144.072517 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -48.849 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -555.153274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.153274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520489 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.002 local terms energy: -146.507533 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -559.996040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196789 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.017 local terms energy: -143.194085 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -49.194 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -489.084544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.084544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.958536 (E_RNA) where: Base-Base interactions energy: -356.195 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.770 local terms energy: -133.993545 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -461.247275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.061026 (E_RNA) where: Base-Base interactions energy: -341.903 where: short stacking energy: -117.806 Base-Backbone interact. energy: 0.869 local terms energy: -124.027095 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.892520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.027453 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.002 local terms energy: -171.230301 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -51.024 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.406348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552947 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.002 local terms energy: -159.552570 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -608.261988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.261988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.326658 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.000 local terms energy: -161.198713 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -595.863743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.863743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.005304 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.240 local terms energy: -160.854141 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -588.140920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540818 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.002 local terms energy: -150.810164 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.683 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -573.668717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985078 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.000 local terms energy: -152.265567 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -564.772836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.772836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.015265 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.004 local terms energy: -137.149125 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -566.292642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836255 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.262 local terms energy: -145.398401 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -487.383583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.383583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.567396 (E_RNA) where: Base-Base interactions energy: -348.093 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.072 local terms energy: -142.402018 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -475.155935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.155935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.816464 (E_RNA) where: Base-Base interactions energy: -356.899 where: short stacking energy: -123.981 Base-Backbone interact. energy: 1.613 local terms energy: -120.530561 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -614.359076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.359076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.567879 (E_RNA) where: Base-Base interactions energy: -448.519 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.001 local terms energy: -166.047055 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -607.793091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.793091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.868069 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.000 local terms energy: -164.447246 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -605.633304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.980260 (E_RNA) where: Base-Base interactions energy: -443.085 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.616 local terms energy: -162.279008 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -51.493 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -611.764268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.764268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.976915 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.076 local terms energy: -174.062125 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -585.627569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010190 (E_RNA) where: Base-Base interactions energy: -438.983 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.003 local terms energy: -147.024052 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.694 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -567.119561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655260 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.009 local terms energy: -142.585632 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.129 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -575.703151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010171 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.031 local terms energy: -153.215324 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -572.205718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.205718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393938 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.000 local terms energy: -153.126417 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.052 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: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -474.500479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.500479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.427146 (E_RNA) where: Base-Base interactions energy: -354.282 where: short stacking energy: -127.183 Base-Backbone interact. energy: 3.786 local terms energy: -129.931666 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -476.690286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.690286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.304928 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.121 local terms energy: -119.164160 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -607.996331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.996331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431599 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -170.476401 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -608.726836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.726836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.876331 (E_RNA) where: Base-Base interactions energy: -444.956 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.001 local terms energy: -164.309855 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -602.127145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.245746 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -175.978 Base-Backbone interact. energy: -0.001 local terms energy: -162.222299 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -601.518559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.518559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752543 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.003 local terms energy: -154.793219 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -52.582 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -589.691621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921380 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.529 local terms energy: -160.005921 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -580.839432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.839432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117662 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -162.078 Base-Backbone interact. energy: 0.620 local terms energy: -152.136080 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.336 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -568.526299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830684 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.011 local terms energy: -148.867087 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -572.254520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.754376 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.334 local terms energy: -160.529502 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.447 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -501.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.042861 (E_RNA) where: Base-Base interactions energy: -365.258 where: short stacking energy: -140.174 Base-Backbone interact. energy: 1.382 local terms energy: -139.166367 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -476.730292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.730292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.487384 (E_RNA) where: Base-Base interactions energy: -352.087 where: short stacking energy: -125.898 Base-Backbone interact. energy: 2.727 local terms energy: -128.127698 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -606.467371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606504 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.126 local terms energy: -170.515447 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -599.486834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.486834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.615491 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.005 local terms energy: -157.256203 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.268 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -606.049079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.049079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290299 (E_RNA) where: Base-Base interactions energy: -443.039 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.213 local terms energy: -163.038453 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -51.896 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -590.122367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.122367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305407 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.001 local terms energy: -146.958899 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -575.932450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.339797 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.239 local terms energy: -153.643863 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.695 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: 142 Temperature: 1.150000 Total energy: -587.812320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.812320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218072 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.008 local terms energy: -166.052065 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.917 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -571.574998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.574998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.915338 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.004 local terms energy: -148.531679 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -48.843 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: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -577.719534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238683 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.007 local terms energy: -148.016617 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.924 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: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -481.128329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.128329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.899094 (E_RNA) where: Base-Base interactions energy: -356.741 where: short stacking energy: -129.881 Base-Backbone interact. energy: -0.156 local terms energy: -127.002023 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -493.113675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.113675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.487656 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -142.526 Base-Backbone interact. energy: 0.160 local terms energy: -118.376597 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -618.965695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.965695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.171178 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -179.528 Base-Backbone interact. energy: -0.001 local terms energy: -164.863532 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.252 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.555252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.856057 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -174.764 Base-Backbone interact. energy: -0.191 local terms energy: -172.301682 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -597.444080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.444080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.111776 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.126 local terms energy: -160.317248 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -588.450332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.450332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692177 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.280 local terms energy: -159.206593 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -588.208080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.208080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622786 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.004 local terms energy: -154.558429 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -588.360102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.360102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033544 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.001 local terms energy: -159.457603 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -566.475115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.834915 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.224 local terms energy: -147.393705 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -497.580848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.883516 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -133.855 Base-Backbone interact. energy: 1.137 local terms energy: -130.656760 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -553.666715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.666715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.059321 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.003 local terms energy: -142.371547 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.559 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -475.737573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.737573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.538014 (E_RNA) where: Base-Base interactions energy: -362.574 where: short stacking energy: -136.061 Base-Backbone interact. energy: -1.049 local terms energy: -115.915755 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -616.586373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.586373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987543 (E_RNA) where: Base-Base interactions energy: -446.966 where: short stacking energy: -173.995 Base-Backbone interact. energy: 0.292 local terms energy: -170.313162 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.225 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -606.153506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.153506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312543 (E_RNA) where: Base-Base interactions energy: -445.220 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.008 local terms energy: -161.083970 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -600.728296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.728296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872395 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.029 local terms energy: -164.137259 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.126 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -591.911022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015032 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.007 local terms energy: -157.828438 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -590.167653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.167653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284778 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.000 local terms energy: -158.277598 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -573.343286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.343286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821857 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.003 local terms energy: -141.961842 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -49.693 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -546.523225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.006513 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.076 local terms energy: -148.655846 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -504.305449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.305449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.994155 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -138.958 Base-Backbone interact. energy: -1.014 local terms energy: -128.678401 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -556.531042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.273730 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.003 local terms energy: -147.558883 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -49.516 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: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -480.055190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080947 (E_RNA) where: Base-Base interactions energy: -354.327 where: short stacking energy: -131.138 Base-Backbone interact. energy: 0.560 local terms energy: -131.314098 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -614.080452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.080452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317094 (E_RNA) where: Base-Base interactions energy: -445.458 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.158 local terms energy: -168.701007 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -607.251641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.251641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.520959 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.179 local terms energy: -160.750750 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -591.618738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.618738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027468 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.002 local terms energy: -157.904566 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -595.862091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133818 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.001 local terms energy: -154.636832 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.567 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -593.638731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789645 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.212 local terms energy: -162.902765 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -589.260248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443472 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.002 local terms energy: -146.436467 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.482 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -570.304435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.682575 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.035 local terms energy: -158.730130 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -572.916204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.187242 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.004 local terms energy: -148.741311 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -507.932257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.932257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.746191 (E_RNA) where: Base-Base interactions energy: -368.210 where: short stacking energy: -129.719 Base-Backbone interact. energy: -0.728 local terms energy: -139.807885 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -457.038891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.038891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.816171 (E_RNA) where: Base-Base interactions energy: -348.610 where: short stacking energy: -126.946 Base-Backbone interact. energy: 0.388 local terms energy: -110.593848 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -34.423 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -601.286640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.359916 (E_RNA) where: Base-Base interactions energy: -448.784 where: short stacking energy: -173.133 Base-Backbone interact. energy: -0.011 local terms energy: -152.564840 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -602.510814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.510814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784190 (E_RNA) where: Base-Base interactions energy: -446.360 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.245 local terms energy: -156.179607 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -601.823877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239798 (E_RNA) where: Base-Base interactions energy: -443.054 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.002 local terms energy: -159.184525 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.828 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -593.677283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.677283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.848846 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.197 local terms energy: -156.578218 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -579.454918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565516 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.290 local terms energy: -154.304277 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.208 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -590.992043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313613 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.001 local terms energy: -156.311545 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -575.955896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351600 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.000 local terms energy: -156.715812 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -562.790270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938869 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.001 local terms energy: -146.446844 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -49.527 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -488.441776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.441776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.889772 (E_RNA) where: Base-Base interactions energy: -353.336 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.289 local terms energy: -135.265227 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -34.455 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -473.809617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.809617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.310856 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -125.618 Base-Backbone interact. energy: 1.246 local terms energy: -118.286862 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -606.424191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.462209 (E_RNA) where: Base-Base interactions energy: -442.922 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.050 local terms energy: -163.490837 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -607.561306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.765652 (E_RNA) where: Base-Base interactions energy: -447.190 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.001 local terms energy: -160.875894 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -592.023908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.023908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742840 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.001 local terms energy: -160.502998 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -589.106161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854293 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.001 local terms energy: -151.239389 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -590.573534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938567 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.000 local terms energy: -160.050950 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -579.995012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.843902 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.044 local terms energy: -153.392334 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -576.753057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.184618 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.001 local terms energy: -155.840888 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -557.677441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.288194 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.125 local terms energy: -150.700548 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -497.794449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.794449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.954799 (E_RNA) where: Base-Base interactions energy: -373.689 where: short stacking energy: -143.159 Base-Backbone interact. energy: 0.235 local terms energy: -128.500468 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 4.160 (S_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: 147 Temperature: 1.350000 Total energy: -482.769477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.769477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.897312 (E_RNA) where: Base-Base interactions energy: -353.485 where: short stacking energy: -134.334 Base-Backbone interact. energy: 0.921 local terms energy: -134.332985 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -607.728076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.837202 (E_RNA) where: Base-Base interactions energy: -449.305 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.280 local terms energy: -158.252110 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -614.518776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.518776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.993619 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.001 local terms energy: -169.523595 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -600.300031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388604 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.002 local terms energy: -160.024381 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -606.520514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.520514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.759407 (E_RNA) where: Base-Base interactions energy: -443.747 where: short stacking energy: -174.608 Base-Backbone interact. energy: -0.000 local terms energy: -163.011655 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.406 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -584.332446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544868 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.181 local terms energy: -149.005333 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -46.743 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -571.688425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.688425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226034 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.000 local terms energy: -146.893494 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -571.036544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154944 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.001 local terms energy: -155.261885 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -49.948 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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -561.390123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649877 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.002 local terms energy: -148.053479 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.300 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: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -508.021796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.021796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.577906 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.128 local terms energy: -135.173728 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -38.284 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: 148 Temperature: 1.350000 Total energy: -486.583461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.849316 (E_RNA) where: Base-Base interactions energy: -347.262 where: short stacking energy: -131.359 Base-Backbone interact. energy: 0.484 local terms energy: -145.071360 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -604.591992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.913756 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.002 local terms energy: -159.552191 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -602.794366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246610 (E_RNA) where: Base-Base interactions energy: -445.058 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.002 local terms energy: -158.186583 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -52.991 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: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -598.462689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.462689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.781077 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.001 local terms energy: -162.003989 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -589.942870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.942870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059288 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.008 local terms energy: -158.362077 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -588.047420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.047420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312374 (E_RNA) where: Base-Base interactions energy: -428.511 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.800645 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.505617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875161 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.001 local terms energy: -156.599093 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -46.977 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -569.361903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.361903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.483294 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.006 local terms energy: -142.837986 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -49.130 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -567.087534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.087534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525323 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.280 local terms energy: -138.447368 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -508.718329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.718329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.727504 (E_RNA) where: Base-Base interactions energy: -373.610 where: short stacking energy: -144.774 Base-Backbone interact. energy: 2.157 local terms energy: -138.274552 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -485.274230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.274230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.036018 (E_RNA) where: Base-Base interactions energy: -358.429 where: short stacking energy: -142.074 Base-Backbone interact. energy: -1.093 local terms energy: -128.514119 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -613.329037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.329037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.539217 (E_RNA) where: Base-Base interactions energy: -454.349 where: short stacking energy: -179.471 Base-Backbone interact. energy: -0.001 local terms energy: -159.189302 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.400 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: 150 Temperature: 0.950000 Total energy: -611.278255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.278255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.416137 (E_RNA) where: Base-Base interactions energy: -451.916 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.125 local terms energy: -160.845030 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -601.411925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.713557 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -164.629657 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -588.643415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.643415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.803093 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.123 local terms energy: -151.529961 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.438 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -594.306482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.306482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545654 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.238 local terms energy: -166.868974 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -573.850024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.665324 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.002 local terms energy: -156.198337 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -570.100141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483210 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.002 local terms energy: -149.147017 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -566.430077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.430077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508674 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.003 local terms energy: -141.417236 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.392 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -492.376954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.376954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.861157 (E_RNA) where: Base-Base interactions energy: -371.763 where: short stacking energy: -138.419 Base-Backbone interact. energy: 2.078 local terms energy: -124.176138 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -491.451414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.451414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.026864 (E_RNA) where: Base-Base interactions energy: -367.413 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.748 local terms energy: -124.865644 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.662972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.662972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.851431 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.001 local terms energy: -165.526682 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -47.511 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -610.417448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.690761 (E_RNA) where: Base-Base interactions energy: -443.192 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.002 local terms energy: -167.496728 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -604.589956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.589956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.829766 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.002 local terms energy: -165.364708 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -591.989228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.989228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183261 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.005 local terms energy: -158.219836 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -583.869666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.869666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.141461 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.283 local terms energy: -161.517724 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -51.158 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -581.282686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.282686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566746 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.009 local terms energy: -152.865995 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -566.537568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.808668 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.001 local terms energy: -141.799569 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -46.751 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -507.476133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.476133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.121638 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -144.473 Base-Backbone interact. energy: 1.836 local terms energy: -118.886622 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -544.219205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.219205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528048 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.002 local terms energy: -137.201176 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -507.466186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.466186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.116797 (E_RNA) where: Base-Base interactions energy: -378.178 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.571 local terms energy: -131.454650 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 2.651 (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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -615.684725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.684725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.959045 (E_RNA) where: Base-Base interactions energy: -442.741 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.000 local terms energy: -173.217685 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -51.323 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -607.288902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.288902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.440843 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.005 local terms energy: -160.883649 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -52.108 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -604.020604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.020604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.170782 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.238 local terms energy: -158.670875 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -599.359334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394056 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.000 local terms energy: -156.575229 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -594.229669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471615 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -170.944 Base-Backbone interact. energy: 0.965 local terms energy: -158.104985 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -50.908 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -579.000586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.000586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.247742 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.001 local terms energy: -152.547682 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.128 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -571.312315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.702392 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.334 local terms energy: -149.974354 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -47.796 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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -511.797894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.797894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.123761 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -131.842 Base-Backbone interact. energy: 0.520 local terms energy: -144.239186 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -40.237 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: 152 Temperature: 1.300000 Total energy: -559.048864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.048864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.523093 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.322 local terms energy: -139.640025 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -49.004 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -503.074008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.074008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.578645 (E_RNA) where: Base-Base interactions energy: -364.083 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.585 local terms energy: -138.910409 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -36.737 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -619.167019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.167019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.435408 (E_RNA) where: Base-Base interactions energy: -453.882 where: short stacking energy: -179.799 Base-Backbone interact. energy: -0.005 local terms energy: -166.306993 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -601.627612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853683 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -175.985 Base-Backbone interact. energy: -0.003 local terms energy: -163.261853 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -601.298946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.298946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651090 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.950581 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -595.824856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040365 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.005 local terms energy: -158.443062 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.341 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -581.997082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152979 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.002 local terms energy: -157.884770 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -576.548843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895790 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.002 local terms energy: -155.684090 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -560.637783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.740600 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.003 local terms energy: -149.006102 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -48.456 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -553.044576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936835 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.285 local terms energy: -147.740275 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -46.392 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -495.868108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.868108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.449584 (E_RNA) where: Base-Base interactions energy: -373.757 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.340 local terms energy: -125.352536 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -484.847079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.847079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624907 (E_RNA) where: Base-Base interactions energy: -369.569 where: short stacking energy: -143.385 Base-Backbone interact. energy: -1.279 local terms energy: -115.860269 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.295209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424605 (E_RNA) where: Base-Base interactions energy: -443.239 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.002 local terms energy: -165.593327 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -599.564312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.701034 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.123 local terms energy: -153.797297 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.137 (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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -596.567357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784485 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.001 local terms energy: -158.971466 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.489 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -589.639281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.639281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155309 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.413 local terms energy: -159.087562 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -584.032749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.032749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.581377 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.122 local terms energy: -152.457491 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -561.747641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.747641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.367122 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.066 local terms energy: -150.896488 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -566.790454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430989 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.034 local terms energy: -151.227932 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -550.909519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.909519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136556 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.009 local terms energy: -138.293864 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -47.749 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -512.602219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.602219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.667815 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -141.430 Base-Backbone interact. energy: 0.744 local terms energy: -123.424364 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -493.455579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.455579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.129083 (E_RNA) where: Base-Base interactions energy: -363.381 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.257 local terms energy: -131.490472 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -605.686311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.686311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809161 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.002 local terms energy: -161.386319 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -607.351287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565849 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.124 local terms energy: -165.364293 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.345 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: 155 Temperature: 1.000000 Total energy: -595.409196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079840 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.003 local terms energy: -161.370083 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.729 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: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -588.501334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.759367 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.003 local terms energy: -159.558406 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -46.882 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: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -588.055874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225643 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.122 local terms energy: -157.950232 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -570.928771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070159 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.001 local terms energy: -140.185700 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.349 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: 155 Temperature: 1.200000 Total energy: -572.511324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.511324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927433 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.124 local terms energy: -141.542870 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -47.484 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: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -554.608450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.367617 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.167 local terms energy: -144.108483 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -46.712 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -498.680219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.680219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711628 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.316 local terms energy: -126.919792 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -488.984657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.984657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.175409 (E_RNA) where: Base-Base interactions energy: -358.191 where: short stacking energy: -130.099 Base-Backbone interact. energy: -1.479 local terms energy: -132.505989 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -611.236687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.236687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.360588 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.002 local terms energy: -170.161753 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -606.025118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.025118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.310031 (E_RNA) where: Base-Base interactions energy: -447.246 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.000 local terms energy: -159.063567 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.410 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -595.866033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011547 (E_RNA) where: Base-Base interactions energy: -442.119 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.008 local terms energy: -153.884377 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -592.068581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553516 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.418 local terms energy: -163.374646 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -583.979890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312125 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.001 local terms energy: -154.430517 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -575.917564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.339855 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.001 local terms energy: -149.315259 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -557.827950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.827950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216706 (E_RNA) where: Base-Base interactions energy: -409.840 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.006 local terms energy: -148.371120 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.417 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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -564.461318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865301 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.001 local terms energy: -151.201795 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -493.740785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.740785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.691551 (E_RNA) where: Base-Base interactions energy: -377.503 where: short stacking energy: -144.324 Base-Backbone interact. energy: 0.251 local terms energy: -117.439973 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -37.605 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -492.518661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.518661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.741223 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -129.365 Base-Backbone interact. energy: -0.234 local terms energy: -135.771004 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -616.611304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.611304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.134840 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.043 local terms energy: -171.045547 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -51.761 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -603.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.371243 (E_RNA) where: Base-Base interactions energy: -438.739 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.001 local terms energy: -164.631314 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.718 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -592.285879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696550 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.002 local terms energy: -157.628594 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -593.849820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954196 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.157 local terms energy: -150.303517 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -589.993313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.993313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197985 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.005 local terms energy: -159.453862 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.649 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: 157 Temperature: 1.150000 Total energy: -574.015071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150113 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.002 local terms energy: -157.753239 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.267 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -572.230677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515780 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.004 local terms energy: -146.665570 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -51.197 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: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -564.432019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.633566 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.002 local terms energy: -141.672414 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -51.548 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -508.059447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.601361 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -135.808 Base-Backbone interact. energy: 0.786 local terms energy: -141.350530 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -38.761 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -483.935404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.935404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.630654 (E_RNA) where: Base-Base interactions energy: -357.280 where: short stacking energy: -139.112 Base-Backbone interact. energy: 0.423 local terms energy: -128.773243 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -616.796591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.796591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.936622 (E_RNA) where: Base-Base interactions energy: -451.747 where: short stacking energy: -176.541 Base-Backbone interact. energy: -0.002 local terms energy: -165.629369 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -602.484096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.484096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.685037 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.001 local terms energy: -162.511794 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.329 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -604.913615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.391368 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.000 local terms energy: -170.561515 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.047719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229528 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.004 local terms energy: -153.363485 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -584.701964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.974383 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.212 local terms energy: -153.526011 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -51.207 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -585.053603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273996 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.001 local terms energy: -147.770462 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -51.943 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -558.293290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.293290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490562 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.001 local terms energy: -146.998819 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -47.994 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: 158 Temperature: 1.250000 Total energy: -557.253954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415336 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.006 local terms energy: -147.705306 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.773 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: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -488.482665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.482665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732145 (E_RNA) where: Base-Base interactions energy: -365.336 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.333 local terms energy: -128.063590 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -483.187146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.187146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.258884 (E_RNA) where: Base-Base interactions energy: -364.509 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.136 local terms energy: -121.614032 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -604.234177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.234177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.367040 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.007 local terms energy: -164.781590 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -601.556369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.780933 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.000 local terms energy: -160.127762 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -596.295547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.465097 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.001 local terms energy: -152.639282 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -594.692654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.692654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193631 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.001 local terms energy: -157.128146 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.501 (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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -578.481066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047250 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.000 local terms energy: -155.458038 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -576.520555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810430 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -152.514215 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -563.231564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.231564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517642 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.000 local terms energy: -144.025491 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -45.738 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: 159 Temperature: 1.250000 Total energy: -571.044966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.143004 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.000 local terms energy: -150.915612 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -47.512 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -506.400524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.400524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.125238 (E_RNA) where: Base-Base interactions energy: -394.601 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.364 local terms energy: -112.160393 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -38.043 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -495.189845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.189845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.801692 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -132.251 Base-Backbone interact. energy: 3.709 local terms energy: -128.715172 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -37.158 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -610.462523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.462523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.633677 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.157 local terms energy: -169.537897 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -601.600467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.600467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.817754 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.017 local terms energy: -164.876748 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -49.686 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -600.534859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.534859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.903348 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.000 local terms energy: -159.146717 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -594.424642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.928229 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.001 local terms energy: -159.058573 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -584.793449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990185 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -169.650 Base-Backbone interact. energy: 0.194 local terms energy: -151.823010 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -573.742215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845791 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.405 local terms energy: -154.457831 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -575.209459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.209459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383214 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.001 local terms energy: -145.693101 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -560.686757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.686757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116141 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.002 local terms energy: -143.308247 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -47.736 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: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -492.454236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.454236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.002768 (E_RNA) where: Base-Base interactions energy: -370.596 where: short stacking energy: -139.204 Base-Backbone interact. energy: -0.002 local terms energy: -126.404496 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -498.905658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318094 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -143.295 Base-Backbone interact. energy: 0.443 local terms energy: -116.452265 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 4.412 (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: 161 Temperature: 0.900000 Total energy: -609.326853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.326853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391642 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.241 local terms energy: -168.378436 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -606.948195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390671 (E_RNA) where: Base-Base interactions energy: -445.125 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.001 local terms energy: -162.263838 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -595.449350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744247 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.156 local terms energy: -164.212892 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.472 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.698712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999615 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -167.718 Base-Backbone interact. energy: 0.183 local terms energy: -160.474112 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -51.202 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -586.166568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422305 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.044 local terms energy: -155.688369 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -52.389 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -592.631037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003139 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.003 local terms energy: -156.700240 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.215 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -569.930494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.327181 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.019 local terms energy: -148.065594 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.230 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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -553.246671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.761801 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.002 local terms energy: -147.306859 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -46.242 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -509.404660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.404660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.765957 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -143.712 Base-Backbone interact. energy: 0.288 local terms energy: -124.073274 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -495.687769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.687769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.993786 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.240 local terms energy: -123.100194 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -608.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.604275 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.125 local terms energy: -168.012962 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -601.664275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.104201 (E_RNA) where: Base-Base interactions energy: -448.040 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.042 local terms energy: -155.054220 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -597.695700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801176 (E_RNA) where: Base-Base interactions energy: -436.356 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.006 local terms energy: -161.440019 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.498 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -594.697851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823663 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -168.585 Base-Backbone interact. energy: 0.343 local terms energy: -157.933877 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -51.302 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -583.334307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660690 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.005 local terms energy: -161.570411 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.142 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -580.989800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190077 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.001 local terms energy: -148.927853 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -52.072 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -562.894723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168547 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -149.153 Base-Backbone interact. energy: 1.278 local terms energy: -152.548907 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -565.671480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.380576 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -156.363 Base-Backbone interact. energy: 0.360 local terms energy: -157.637709 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -503.493876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.493876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.745054 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -137.571 Base-Backbone interact. energy: 3.288 local terms energy: -134.646481 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -37.917 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -504.750925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.750925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.262672 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -139.590 Base-Backbone interact. energy: -1.121 local terms energy: -113.865600 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -37.864 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -608.668677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.837569 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.003 local terms energy: -168.211318 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -48.108 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: 163 Temperature: 0.950000 Total energy: -607.105512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.554597 (E_RNA) where: Base-Base interactions energy: -449.379 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.575 local terms energy: -157.600549 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.494658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.494658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948063 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.003 local terms energy: -161.800802 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -591.801681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.801681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296951 (E_RNA) where: Base-Base interactions energy: -432.556 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.018 local terms energy: -159.722953 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -51.423 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: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -593.698536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015181 (E_RNA) where: Base-Base interactions energy: -439.391 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.132 local terms energy: -154.492610 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -583.086659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.086659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460317 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.419 local terms energy: -152.738476 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -574.132972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474651 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.041 local terms energy: -149.559606 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.566 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -567.415813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.415813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711668 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.001 local terms energy: -149.919654 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.259 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -497.961831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.961831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.160737 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.774 local terms energy: -120.198765 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -478.081654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.772909 (E_RNA) where: Base-Base interactions energy: -354.171 where: short stacking energy: -125.740 Base-Backbone interact. energy: 0.854 local terms energy: -126.456410 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -33.616 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.642595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.642595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.696850 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.238 local terms energy: -166.157771 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -50.028 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -599.409667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.409667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480302 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.007 local terms energy: -154.176844 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -599.827861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.931539 (E_RNA) where: Base-Base interactions energy: -448.666 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.006 local terms energy: -151.260235 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.623 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -591.013967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.246432 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.007 local terms energy: -150.028317 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -49.631 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -600.060921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298316 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.001 local terms energy: -156.297728 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -47.965 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -574.040729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.040729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.570136 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.467 local terms energy: -158.178123 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -569.629545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722483 (E_RNA) where: Base-Base interactions energy: -417.702 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.003 local terms energy: -152.017661 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -566.656354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742865 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.005 local terms energy: -146.158471 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -49.074 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -499.340081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.340081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.000969 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -139.900 Base-Backbone interact. energy: 4.073 local terms energy: -130.844924 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -34.977 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: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -488.746905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.746905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962576 (E_RNA) where: Base-Base interactions energy: -365.055 where: short stacking energy: -136.712 Base-Backbone interact. energy: 2.514 local terms energy: -127.421858 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -38.989 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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -617.441524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.441524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.614848 (E_RNA) where: Base-Base interactions energy: -449.658 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.124 local terms energy: -167.833001 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.828 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: 165 Temperature: 0.950000 Total energy: -604.276999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480809 (E_RNA) where: Base-Base interactions energy: -446.286 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.333 local terms energy: -157.861558 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -51.962 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -603.011057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486829 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.000 local terms energy: -165.318040 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -590.385664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684878 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.003 local terms energy: -158.239760 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.051 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -581.999468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183599 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.001 local terms energy: -153.125824 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -51.983 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -579.737388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.204065 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.213 local terms energy: -157.742399 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -564.446005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.446005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.800078 (E_RNA) where: Base-Base interactions energy: -421.547 where: short stacking energy: -162.312 Base-Backbone interact. energy: 0.209 local terms energy: -143.461972 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -558.154997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.154997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689188 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.000 local terms energy: -149.868575 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -47.717 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: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -490.225870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.225870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.788307 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.440 local terms energy: -120.075953 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -500.386530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801008 (E_RNA) where: Base-Base interactions energy: -366.695 where: short stacking energy: -126.689 Base-Backbone interact. energy: -0.275 local terms energy: -133.830847 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.454435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.454435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472584 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.001 local terms energy: -166.614009 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -610.082185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.082185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332721 (E_RNA) where: Base-Base interactions energy: -440.966 where: short stacking energy: -175.230 Base-Backbone interact. energy: 0.420 local terms energy: -169.786709 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -53.764 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -603.583215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.583215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.847195 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.006 local terms energy: -162.292420 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.123 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: 166 Temperature: 1.050000 Total energy: -585.142025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339445 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.001 local terms energy: -157.087117 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.197 (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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -589.175176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.514446 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.001 local terms energy: -153.038711 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -50.774 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -584.093555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284126 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.001 local terms energy: -157.060281 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -51.278 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -573.751780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278482 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -146.940588 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -45.415 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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -573.979763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.979763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464084 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.002 local terms energy: -146.008774 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.211 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: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -507.593590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.593590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648785 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -137.970 Base-Backbone interact. energy: 2.814 local terms energy: -129.530098 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -503.144385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.144385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.753635 (E_RNA) where: Base-Base interactions energy: -371.680 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.367 local terms energy: -131.706940 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -37.020 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -617.827039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.827039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.034875 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.008 local terms energy: -170.339316 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -611.292470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.292470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575769 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.004 local terms energy: -169.708341 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -581.423814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651012 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.002 local terms energy: -144.460295 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -592.682149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.682149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826622 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.001 local terms energy: -155.159935 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.373 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: 167 Temperature: 1.100000 Total energy: -586.115009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.408325 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.003 local terms energy: -159.893852 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -580.518177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585726 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.294 local terms energy: -158.941381 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -561.492101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.492101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790890 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.000 local terms energy: -148.522124 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.907 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -577.679687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885686 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.000 local terms energy: -152.697417 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.459 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: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -490.987700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.987700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.662012 (E_RNA) where: Base-Base interactions energy: -384.804 where: short stacking energy: -137.637 Base-Backbone interact. energy: -0.816 local terms energy: -108.042068 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -482.488903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.488903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.423659 (E_RNA) where: Base-Base interactions energy: -367.487 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.070 local terms energy: -115.866133 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -611.863232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.863232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.031623 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.002 local terms energy: -166.357899 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -52.299 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: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -613.658302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.658302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934866 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -170.004909 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -52.496 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -590.785303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957712 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.000 local terms energy: -156.985433 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -572.546927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.546927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869742 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.013 local terms energy: -145.342652 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -583.386576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769651 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.574 local terms energy: -158.446948 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -51.105 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -575.764607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474311 (E_RNA) where: Base-Base interactions energy: -424.357 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.001 local terms energy: -152.117181 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -564.814499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.814499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352100 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.049 local terms energy: -146.222021 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -553.856907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.856907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.320210 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.007 local terms energy: -142.364967 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.922 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -491.508229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.508229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.191459 (E_RNA) where: Base-Base interactions energy: -365.062 where: short stacking energy: -132.590 Base-Backbone interact. energy: 0.025 local terms energy: -127.154688 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -41.035 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: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -492.517782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.517782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.517957 (E_RNA) where: Base-Base interactions energy: -378.713 where: short stacking energy: -141.239 Base-Backbone interact. energy: 3.733 local terms energy: -119.537967 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -615.614970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.614970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.699158 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.000 local terms energy: -173.378680 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -52.532 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -608.382391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653126 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.581152 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -598.546287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716273 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.166 local terms energy: -153.845774 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -597.372951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563883 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.044 local terms energy: -163.179448 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.168 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -588.445249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.445249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.964261 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.002 local terms energy: -146.477141 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -569.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176336 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.001 local terms energy: -152.520076 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.229 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -573.647941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.647941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.054173 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.007 local terms energy: -142.824794 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.729 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -552.185506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.655911 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.297 local terms energy: -141.383074 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -494.785507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.719844 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -133.580 Base-Backbone interact. energy: 0.169 local terms energy: -126.906748 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -479.919567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.919567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.232390 (E_RNA) where: Base-Base interactions energy: -357.028 where: short stacking energy: -129.915 Base-Backbone interact. energy: 1.355 local terms energy: -127.559640 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -612.675322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.675322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.021926 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.001 local terms energy: -167.253293 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -608.662016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.662016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.856088 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.001 local terms energy: -162.310746 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.018 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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -607.962805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.962805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.098377 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.003 local terms energy: -172.534985 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -49.618 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -590.845019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139296 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.001 local terms energy: -167.671231 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -583.522919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.998749 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.406 local terms energy: -158.915172 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -578.920498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599201 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.003 local terms energy: -157.658897 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -559.570705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642110 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.001 local terms energy: -144.467452 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.216 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -564.198633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.458421 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.303 local terms energy: -140.953312 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -48.405 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -495.457770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.457770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.691403 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -141.280 Base-Backbone interact. energy: 4.799 local terms energy: -120.368410 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -495.731382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.731382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.109717 (E_RNA) where: Base-Base interactions energy: -370.591 where: short stacking energy: -135.440 Base-Backbone interact. energy: -0.974 local terms energy: -126.544773 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -35.990 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -617.756523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.756523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.881108 (E_RNA) where: Base-Base interactions energy: -454.899 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.001 local terms energy: -162.980719 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -52.083 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -609.279598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.279598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.620288 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.003 local terms energy: -169.552012 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -607.124942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.124942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.489957 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.001 local terms energy: -170.922864 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.231 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -587.656930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952129 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.002 local terms energy: -159.585801 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.461 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: 171 Temperature: 1.100000 Total energy: -579.881932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.917426 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.002 local terms energy: -149.919993 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.897 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: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -577.372013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485479 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.014 local terms energy: -153.696109 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -572.469077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.469077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879725 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.002 local terms energy: -148.641568 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -563.568548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650448 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.240 local terms energy: -142.206049 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -505.490181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.490181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.418774 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -138.723 Base-Backbone interact. energy: 0.466 local terms energy: -126.699341 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -509.433773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.433773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.956546 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -150.200 Base-Backbone interact. energy: 1.445 local terms energy: -136.819294 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -41.107 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: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -605.546815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.546815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.815316 (E_RNA) where: Base-Base interactions energy: -445.728 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.085954 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -605.135348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367810 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.000 local terms energy: -162.774081 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -595.750495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890816 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.076 local terms energy: -148.464177 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -587.801342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531324 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.003 local terms energy: -158.085789 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.091 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -582.905094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406967 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.122 local terms energy: -152.875538 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -48.057 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: 172 Temperature: 1.150000 Total energy: -580.006134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414636 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.217 local terms energy: -160.092210 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.219 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -568.656178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.656178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.846712 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.004 local terms energy: -156.539314 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -570.441395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.710331 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.212 local terms energy: -152.951830 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.118 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -519.711129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.711129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079412 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -138.235 Base-Backbone interact. energy: 3.690 local terms energy: -141.850588 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -39.467 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -510.626071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053650 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -146.768 Base-Backbone interact. energy: 0.710 local terms energy: -124.227865 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -41.067 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -600.858131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091164 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -169.109 Base-Backbone interact. energy: 0.374 local terms energy: -157.574431 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -610.824891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.897131 (E_RNA) where: Base-Base interactions energy: -444.251 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.000 local terms energy: -166.645366 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.336 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -602.845260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.845260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048770 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.003 local terms energy: -166.845495 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.302577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569216 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.000 local terms energy: -159.500026 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -575.336319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.336319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575314 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.005 local terms energy: -149.039226 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -583.191878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.191878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.625292 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.003 local terms energy: -155.973367 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.025 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: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -570.492865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.617267 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.002 local terms energy: -150.810750 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.198 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -522.251387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.251387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.197054 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.495 local terms energy: -144.238999 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -563.529170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.626058 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.002 local terms energy: -145.651236 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -50.537 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -496.139638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.067742 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -142.520 Base-Backbone interact. energy: 0.759 local terms energy: -123.555079 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 1.928 (S_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: 174 Temperature: 0.900000 Total energy: -602.099521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.099521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.238615 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.164 local terms energy: -161.896540 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -601.267482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.267482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677729 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.022 local terms energy: -170.471272 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -21.945 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.534024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852513 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.014 local terms energy: -151.126112 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -51.760 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -585.810421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946320 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.219 local terms energy: -155.437576 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -587.431342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972817 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.006 local terms energy: -161.976938 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.089 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -577.717824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.717824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275803 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.001 local terms energy: -151.501380 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -575.225312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.225312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385586 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.000 local terms energy: -155.040746 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.696 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: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -503.337241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.337241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.110942 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -128.223 Base-Backbone interact. energy: 0.235 local terms energy: -140.171243 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -551.769262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220227 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.127 local terms energy: -144.540742 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -44.585 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -493.139209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.139209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438531 (E_RNA) where: Base-Base interactions energy: -370.392 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.829 local terms energy: -123.217832 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -36.749 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -610.332132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.332132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.670071 (E_RNA) where: Base-Base interactions energy: -447.545 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.003 local terms energy: -163.131867 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -603.503593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798904 (E_RNA) where: Base-Base interactions energy: -446.446 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.000 local terms energy: -157.351990 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.441 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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -591.649626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033724 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.003 local terms energy: -147.903539 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -594.398300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.398300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.622852 (E_RNA) where: Base-Base interactions energy: -435.856 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.001 local terms energy: -158.765813 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -586.310656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.310656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.602858 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.002 local terms energy: -154.087037 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -581.441195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.441195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685100 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.049 local terms energy: -149.924226 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -50.775 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -574.739221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.986283 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.006 local terms energy: -143.528229 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -48.586 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -552.085620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633112 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.592 local terms energy: -143.191046 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -498.687516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.687516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.188077 (E_RNA) where: Base-Base interactions energy: -365.921 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.396 local terms energy: -132.871517 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -37.123 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -470.935990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.935990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.467641 (E_RNA) where: Base-Base interactions energy: -347.329 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.468 local terms energy: -129.670801 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -604.825972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.825972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.933752 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.004 local terms energy: -168.150244 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -606.409549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597873 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.001 local terms energy: -165.644861 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.656 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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -583.741805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.964562 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.076 local terms energy: -146.656663 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -595.418210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618709 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.000 local terms energy: -164.423237 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -52.186 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -583.315632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445543 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.169 local terms energy: -149.220168 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -574.987144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.987144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.537847 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.006 local terms energy: -147.148694 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -568.552623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915553 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.009 local terms energy: -153.771374 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -550.521655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.521655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808951 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.002 local terms energy: -142.822060 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -488.516769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.516769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.821261 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -139.745 Base-Backbone interact. energy: 1.691 local terms energy: -126.698061 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -463.709136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.709136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.113957 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.136 local terms energy: -105.470807 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -618.954827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.954827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.046225 (E_RNA) where: Base-Base interactions energy: -454.391 where: short stacking energy: -178.185 Base-Backbone interact. energy: -0.002 local terms energy: -167.155826 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -602.341418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.341418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.638384 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.002 local terms energy: -164.243762 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -584.880110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.880110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.084698 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.011 local terms energy: -155.292991 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -588.429745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.429745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563181 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.001 local terms energy: -152.118079 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -588.817624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.213753 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.001 local terms energy: -155.295023 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -568.784343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.784343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078425 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.044 local terms energy: -153.697584 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -570.857811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.074765 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.008 local terms energy: -151.553375 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -50.310 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -561.493472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895279 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.002 local terms energy: -145.900527 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -511.967168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257946 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -145.169 Base-Backbone interact. energy: 1.024 local terms energy: -128.235533 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.275 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -473.321186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.321186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.510750 (E_RNA) where: Base-Base interactions energy: -356.781 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.955 local terms energy: -119.774705 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -613.059450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.059450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175499 (E_RNA) where: Base-Base interactions energy: -446.571 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.003 local terms energy: -166.600704 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.694 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -602.438652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.438652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684704 (E_RNA) where: Base-Base interactions energy: -445.045 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.214 local terms energy: -157.425731 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -47.993 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: 178 Temperature: 1.000000 Total energy: -592.407744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.407744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.694844 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.002 local terms energy: -159.136229 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -589.500583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027975 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.002 local terms energy: -163.173162 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -581.602071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.951035 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.001 local terms energy: -141.314323 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -584.552512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.552512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771281 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.003 local terms energy: -156.286320 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.608 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: 178 Temperature: 1.200000 Total energy: -569.101841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328195 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.002 local terms energy: -147.401831 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.666 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: 178 Temperature: 1.250000 Total energy: -564.828288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.828288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116691 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.302 local terms energy: -142.432556 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -48.020 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -483.025561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.025561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.754918 (E_RNA) where: Base-Base interactions energy: -362.425 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.445 local terms energy: -122.885332 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -494.855003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.855003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011713 (E_RNA) where: Base-Base interactions energy: -358.491 where: short stacking energy: -134.683 Base-Backbone interact. energy: 0.544 local terms energy: -140.064548 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -614.610480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.610480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.745622 (E_RNA) where: Base-Base interactions energy: -445.729 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.049 local terms energy: -168.968025 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -52.036 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -604.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.838205 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.004 local terms energy: -165.472947 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -598.888464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.415625 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.003 local terms energy: -160.027237 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -52.955 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: 179 Temperature: 1.050000 Total energy: -591.880333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115417 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.001 local terms energy: -157.367546 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -584.802566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216160 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.004 local terms energy: -156.868259 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -576.356050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.356050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621772 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.279 local terms energy: -154.422582 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -575.285181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.285181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.540294 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.002 local terms energy: -158.857386 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -567.048160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282366 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.295 local terms energy: -157.004447 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -51.645 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -498.111000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.111000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.108596 (E_RNA) where: Base-Base interactions energy: -375.214 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.044 local terms energy: -126.850900 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -506.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.334309 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -143.202 Base-Backbone interact. energy: 1.168 local terms energy: -126.523768 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -39.618 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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.303427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.303427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.626149 (E_RNA) where: Base-Base interactions energy: -443.188 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.001 local terms energy: -167.139535 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.323 (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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -609.922015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.922015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.035523 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.000 local terms energy: -168.931972 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -602.188195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.405475 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.123 local terms energy: -166.005821 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -52.320 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: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -590.907003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360914 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.001 local terms energy: -166.266260 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -594.407282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760174 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.000 local terms energy: -167.127250 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -575.626741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764318 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.003 local terms energy: -149.278368 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -47.733 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: 180 Temperature: 1.200000 Total energy: -568.650339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.650339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137151 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.001 local terms energy: -149.686260 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -559.611436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921888 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.001 local terms energy: -147.348078 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -48.799 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -494.998407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.998407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.344211 (E_RNA) where: Base-Base interactions energy: -370.365 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.987 local terms energy: -124.991895 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -38.806 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -501.530895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.530895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.991851 (E_RNA) where: Base-Base interactions energy: -361.290 where: short stacking energy: -126.997 Base-Backbone interact. energy: -0.586 local terms energy: -140.116170 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -38.116 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -609.253992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.253992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540516 (E_RNA) where: Base-Base interactions energy: -448.070 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.240 local terms energy: -161.230597 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -605.571307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.571307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664960 (E_RNA) where: Base-Base interactions energy: -445.451 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.587 local terms energy: -159.626864 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -603.461164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.461164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.666947 (E_RNA) where: Base-Base interactions energy: -444.509 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.011 local terms energy: -159.147041 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -584.778868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.778868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128156 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.333 local terms energy: -155.500980 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -585.826078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.682977 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.157 local terms energy: -149.966639 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -583.150944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.150944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597450 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.002 local terms energy: -159.975409 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -47.335 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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -573.680823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807618 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.000 local terms energy: -151.815162 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.106 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -579.238631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.467856 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.002 local terms energy: -152.793845 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.443 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -477.854588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.854588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.209206 (E_RNA) where: Base-Base interactions energy: -359.285 where: short stacking energy: -124.751 Base-Backbone interact. energy: -0.327 local terms energy: -118.597779 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -36.782 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -509.487628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.487628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.333080 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -142.015 Base-Backbone interact. energy: 0.220 local terms energy: -127.887702 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -605.550438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809818 (E_RNA) where: Base-Base interactions energy: -445.920 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.003 local terms energy: -159.885964 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.012 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: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -599.796626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.132867 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.291 local terms energy: -155.078458 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -605.500023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.500023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693823 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.001 local terms energy: -161.122176 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -590.212673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676328 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.469 local terms energy: -154.309618 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -582.601384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.601384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912270 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.577 local terms energy: -156.716498 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.812 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -575.924056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.422472 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.042 local terms energy: -159.067102 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -559.398687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798683 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.001 local terms energy: -130.796862 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -47.285 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: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -557.268990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841880 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.012 local terms energy: -148.090878 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -48.436 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -493.582532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.582532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704203 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -133.619 Base-Backbone interact. energy: 1.538 local terms energy: -124.567755 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -462.793960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.793960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.639634 (E_RNA) where: Base-Base interactions energy: -340.089 where: short stacking energy: -130.450 Base-Backbone interact. energy: -1.601 local terms energy: -122.949587 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -609.371030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.371030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.440451 (E_RNA) where: Base-Base interactions energy: -446.317 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.003 local terms energy: -163.120908 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -606.776353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056695 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -165.973877 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.440756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.440756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.592775 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.001 local terms energy: -160.367285 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.414 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -586.106771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.712101 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.180 local terms energy: -155.761611 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -584.324956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570876 (E_RNA) where: Base-Base interactions energy: -440.848 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.009 local terms energy: -144.791535 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -574.783794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.783794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992635 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.002 local terms energy: -145.310876 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -50.224 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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -567.978969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.978969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280653 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.043 local terms energy: -146.542849 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -566.691514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108719 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.215 local terms energy: -145.319437 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -510.692970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.692970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.265074 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -139.509 Base-Backbone interact. energy: 0.280 local terms energy: -121.638786 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -37.520 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -477.172436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.299351 (E_RNA) where: Base-Base interactions energy: -358.918 where: short stacking energy: -130.169 Base-Backbone interact. energy: 1.123 local terms energy: -122.504508 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -612.608718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.608718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.897764 (E_RNA) where: Base-Base interactions energy: -444.579 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.000 local terms energy: -168.318023 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -602.389232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.389232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545220 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.001 local terms energy: -166.150844 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -602.983836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053336 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.001 local terms energy: -165.732953 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -595.274595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.620010 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -166.268005 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.958 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -582.033846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.479973 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.002 local terms energy: -155.713719 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -577.418640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.418640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473963 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.239 local terms energy: -137.851739 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -559.218959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.218959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870230 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.000 local terms energy: -145.269301 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -563.580724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.769298 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.004 local terms energy: -137.013473 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -47.479 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: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -475.316035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.316035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608996 (E_RNA) where: Base-Base interactions energy: -350.028 where: short stacking energy: -125.908 Base-Backbone interact. energy: 0.455 local terms energy: -133.035404 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 7.293 (S_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: 184 Temperature: 1.350000 Total energy: -462.764326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.764326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.032552 (E_RNA) where: Base-Base interactions energy: -350.478 where: short stacking energy: -121.640 Base-Backbone interact. energy: 1.440 local terms energy: -115.995012 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -610.003295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.003295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057452 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.004 local terms energy: -168.546591 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.501 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -604.525797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.525797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959270 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.122 local terms energy: -172.550097 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -598.463565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.463565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921468 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.000 local terms energy: -163.089113 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.546 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -588.579507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.579507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954324 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.001 local terms energy: -160.911301 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.875 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: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -588.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235617 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.584 local terms energy: -164.221152 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.427 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: 185 Temperature: 1.150000 Total energy: -584.130397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562743 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.017 local terms energy: -162.997467 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -567.301200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.367608 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -166.183 Base-Backbone interact. energy: 0.017 local terms energy: -138.255883 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -48.084 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -561.392919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.392919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.622377 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.022 local terms energy: -147.295403 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -466.607637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.607637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.759067 (E_RNA) where: Base-Base interactions energy: -338.575 where: short stacking energy: -116.865 Base-Backbone interact. energy: -0.074 local terms energy: -129.109868 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -478.861879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.861879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.650018 (E_RNA) where: Base-Base interactions energy: -351.374 where: short stacking energy: -130.187 Base-Backbone interact. energy: -1.383 local terms energy: -127.893480 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -608.505202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.505202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.057366 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.044 local terms energy: -167.987932 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -50.711 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: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -594.894271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.151717 (E_RNA) where: Base-Base interactions energy: -440.250 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.007 local terms energy: -154.895015 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -596.844388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.104926 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.000 local terms energy: -163.919588 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -592.442252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564527 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.003 local terms energy: -153.433573 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.034 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: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -586.068284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113787 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.002 local terms energy: -153.764166 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -586.100111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.785318 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.053 local terms energy: -159.728204 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -570.532939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.721694 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.006 local terms energy: -142.065214 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.248 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -553.372475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.372475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661047 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.026 local terms energy: -146.126013 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -480.449435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.449435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.376345 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -127.660 Base-Backbone interact. energy: 1.343 local terms energy: -120.317108 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -469.156708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.156708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.033158 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -134.977 Base-Backbone interact. energy: 1.003 local terms energy: -116.134238 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -615.659049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.659049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.801199 (E_RNA) where: Base-Base interactions energy: -449.407 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.002 local terms energy: -166.392281 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -600.532660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.532660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734176 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.008 local terms energy: -167.554598 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.989 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -591.034031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.034031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298464 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.587 local terms energy: -161.561165 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -47.572 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -596.005302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412332 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.041 local terms energy: -162.871351 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -593.072820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624719 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.595 local terms energy: -165.477064 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -583.682333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463496 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.002 local terms energy: -152.574405 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -565.738720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865291 (E_RNA) where: Base-Base interactions energy: -410.534 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.004 local terms energy: -155.327569 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -46.955 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -564.238061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.238061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795426 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.006 local terms energy: -148.255709 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -492.096636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.096636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.653455 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.200 local terms energy: -124.555161 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -460.238776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.238776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.296462 (E_RNA) where: Base-Base interactions energy: -337.926 where: short stacking energy: -127.694 Base-Backbone interact. energy: 0.535 local terms energy: -125.905088 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -612.766375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.888513 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.002 local terms energy: -169.364118 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -606.494480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704020 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.001 local terms energy: -164.650810 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -596.653082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795817 (E_RNA) where: Base-Base interactions energy: -436.318 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.002 local terms energy: -160.476201 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -586.210376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252518 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.004 local terms energy: -155.191595 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -589.561160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.810085 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.588242 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.895 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: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -575.810421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074839 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.241 local terms energy: -156.094049 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -569.053052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340113 (E_RNA) where: Base-Base interactions energy: -426.904 where: short stacking energy: -162.448 Base-Backbone interact. energy: 0.363 local terms energy: -142.798935 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.067 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: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -565.435758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.670953 (E_RNA) where: Base-Base interactions energy: -412.895 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.028 local terms energy: -152.747718 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -47.189 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -481.989594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.989594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.692802 (E_RNA) where: Base-Base interactions energy: -360.392 where: short stacking energy: -129.730 Base-Backbone interact. energy: 0.654 local terms energy: -123.954802 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -465.986256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.986256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.970060 (E_RNA) where: Base-Base interactions energy: -350.963 where: short stacking energy: -130.753 Base-Backbone interact. energy: 0.283 local terms energy: -117.289595 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -615.358974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.358974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.741515 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.005 local terms energy: -168.151982 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -597.640080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.640080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985243 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.001 local terms energy: -156.792555 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -592.905645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976857 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.001 local terms energy: -158.617014 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -47.128 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: 189 Temperature: 1.050000 Total energy: -586.003680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560396 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.241 local terms energy: -160.018344 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -597.991359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404435 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -175.530 Base-Backbone interact. energy: 0.509 local terms energy: -158.990568 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -580.223153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.515368 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.004 local terms energy: -151.328569 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -569.297560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.297560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660134 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -141.557708 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -559.941610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.941610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.418473 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.167 local terms energy: -146.101573 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -52.220 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -490.448059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.448059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184803 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -133.343 Base-Backbone interact. energy: 4.408 local terms energy: -124.855232 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -35.390 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -486.287456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.287456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.578115 (E_RNA) where: Base-Base interactions energy: -369.574 where: short stacking energy: -138.865 Base-Backbone interact. energy: 2.178 local terms energy: -120.181649 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.295706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.295706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489255 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.002 local terms energy: -163.028506 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -608.364614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.364614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.470205 (E_RNA) where: Base-Base interactions energy: -443.844 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.001 local terms energy: -164.625356 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -47.636 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -597.394405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.489269 (E_RNA) where: Base-Base interactions energy: -445.342 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.001 local terms energy: -152.146120 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -49.931 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -582.771711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309546 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.002 local terms energy: -149.068194 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -593.807696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.807696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.083434 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -166.417 Base-Backbone interact. energy: 1.092 local terms energy: -158.124141 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -583.368636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760145 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.001 local terms energy: -156.676270 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.982 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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -564.474455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767473 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.026 local terms energy: -153.058297 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -557.649278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.150092 (E_RNA) where: Base-Base interactions energy: -417.308 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.003 local terms energy: -140.839103 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -506.124860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.124860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.667746 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -143.960 Base-Backbone interact. energy: 4.262 local terms energy: -135.303743 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -473.367929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.367929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.826000 (E_RNA) where: Base-Base interactions energy: -346.437 where: short stacking energy: -134.993 Base-Backbone interact. energy: 1.793 local terms energy: -132.182462 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.914640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158342 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.165 local terms energy: -159.289517 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -48.835 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -601.314922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.484652 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.239 local terms energy: -163.845740 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -49.614 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.325716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369621 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.001 local terms energy: -162.307719 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -594.380767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.380767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726694 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.011 local terms energy: -159.347795 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -582.110542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244943 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.001 local terms energy: -149.116694 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -588.891094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.284909 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.004 local terms energy: -157.161714 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -557.212529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.872070 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.001 local terms energy: -144.672578 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.439 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: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -562.595058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.595058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051370 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.006 local terms energy: -149.531940 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -494.210920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.210920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.561507 (E_RNA) where: Base-Base interactions energy: -373.741 where: short stacking energy: -137.121 Base-Backbone interact. energy: 2.835 local terms energy: -125.655512 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 2.351 (S_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: 191 Temperature: 1.350000 Total energy: -471.238450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.238450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.641634 (E_RNA) where: Base-Base interactions energy: -356.277 where: short stacking energy: -133.633 Base-Backbone interact. energy: -1.033 local terms energy: -115.331604 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.942216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.942216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.250033 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.003 local terms energy: -165.991008 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -594.412162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.412162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.555498 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.290 local terms energy: -161.015947 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -591.394296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.598785 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.003 local terms energy: -152.953666 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -592.444933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.694703 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.006 local terms energy: -158.153814 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -576.697108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953729 (E_RNA) where: Base-Base interactions energy: -431.456 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.285 local terms energy: -145.212311 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -577.315526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559861 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.006 local terms energy: -151.778070 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.677 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -552.578450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.578450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926347 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.004 local terms energy: -128.359203 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -45.900 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -548.900516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.900516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.643762 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.137 local terms energy: -145.488970 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -47.327 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: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -507.527549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.527549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.669860 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -144.299 Base-Backbone interact. energy: 0.285 local terms energy: -123.826125 where: bonds (distance) C4'-P energy: -5.856 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -485.629915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.629915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.541707 (E_RNA) where: Base-Base interactions energy: -367.176 where: short stacking energy: -139.037 Base-Backbone interact. energy: 3.303 local terms energy: -123.668686 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.101985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.101985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.208993 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.011 local terms energy: -168.029424 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -612.631944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.818676 (E_RNA) where: Base-Base interactions energy: -451.322 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.122 local terms energy: -161.374529 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -52.054 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -590.437389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679784 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.123 local terms energy: -149.598506 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -590.134256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.134256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.484100 (E_RNA) where: Base-Base interactions energy: -432.943 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.293 local terms energy: -157.248458 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -583.121432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.121432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.521466 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -164.623 Base-Backbone interact. energy: 0.208 local terms energy: -151.046865 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.494 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -576.650939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.650939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821854 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.003 local terms energy: -152.324610 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -577.967368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.967368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.346709 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.000 local terms energy: -159.012167 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -559.197282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.197282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202658 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.134 local terms energy: -147.641465 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -462.311127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.311127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.871334 (E_RNA) where: Base-Base interactions energy: -349.658 where: short stacking energy: -122.949 Base-Backbone interact. energy: 1.990 local terms energy: -117.203413 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -484.346664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.499720 (E_RNA) where: Base-Base interactions energy: -354.869 where: short stacking energy: -126.554 Base-Backbone interact. energy: -0.011 local terms energy: -131.620396 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -607.024526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.129328 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.575 local terms energy: -168.074414 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -604.260656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.260656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352080 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.001 local terms energy: -161.064189 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -597.376491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.376491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.642556 (E_RNA) where: Base-Base interactions energy: -437.952 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.005 local terms energy: -159.685632 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -47.893 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -593.850023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.356589 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.129 local terms energy: -161.591699 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.521 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -586.818883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.351798 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.005 local terms energy: -161.990898 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -564.197979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.197979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.494135 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.245 local terms energy: -141.696616 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -575.526552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815961 (E_RNA) where: Base-Base interactions energy: -413.993 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.002 local terms energy: -161.821194 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -572.660873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.171779 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.001 local terms energy: -144.180938 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -505.538033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.538033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.886522 (E_RNA) where: Base-Base interactions energy: -367.970 where: short stacking energy: -138.051 Base-Backbone interact. energy: 0.394 local terms energy: -141.310946 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -45.666 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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -484.094607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.094607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.965837 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -141.469 Base-Backbone interact. energy: 0.544 local terms energy: -119.562212 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -612.502815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.502815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.789387 (E_RNA) where: Base-Base interactions energy: -443.820 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -168.969287 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -606.068676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.068676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.879335 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.001 local terms energy: -163.926204 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -594.841746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.020261 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.172 local terms energy: -164.943981 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.020 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: 195 Temperature: 1.050000 Total energy: -590.925255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430579 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.043 local terms energy: -156.998229 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -584.900613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.900613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329036 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.123 local terms energy: -155.706623 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.341 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -577.696824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.696824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900620 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.001 local terms energy: -146.691656 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -557.776064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689874 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.007 local terms energy: -139.951621 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -497.537898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.537898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.423232 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -133.582 Base-Backbone interact. energy: 5.387 local terms energy: -146.064211 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -561.332127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.967756 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.001 local terms energy: -149.131108 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -464.389917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.389917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.388899 (E_RNA) where: Base-Base interactions energy: -344.898 where: short stacking energy: -131.911 Base-Backbone interact. energy: 2.739 local terms energy: -125.229299 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -616.047900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.047900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.102075 (E_RNA) where: Base-Base interactions energy: -454.648 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.042 local terms energy: -161.412524 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.164 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: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -597.503456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.503456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.275080 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.001 local terms energy: -161.661626 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -593.586843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.586843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.766078 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.001 local terms energy: -158.033121 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.383 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -591.962482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.962482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152299 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.035 local terms energy: -161.931041 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.531 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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -589.771942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.807844 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.009 local terms energy: -152.306397 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.969 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -573.893102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307474 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.001 local terms energy: -142.705880 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.432 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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -570.478327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.478327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.935100 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.085 local terms energy: -142.673318 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -505.209457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.209457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.886138 (E_RNA) where: Base-Base interactions energy: -380.593 where: short stacking energy: -134.439 Base-Backbone interact. energy: 1.539 local terms energy: -126.832930 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -554.972988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.360064 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.005 local terms energy: -142.097743 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.896 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -491.497338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.497338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.562595 (E_RNA) where: Base-Base interactions energy: -372.542 where: short stacking energy: -142.353 Base-Backbone interact. energy: 1.048 local terms energy: -122.069004 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -610.774702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.774702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.915135 (E_RNA) where: Base-Base interactions energy: -447.738 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.401 local terms energy: -162.776135 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -601.618206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.618206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662023 (E_RNA) where: Base-Base interactions energy: -449.256 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.000 local terms energy: -152.405268 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.999 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -602.658613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.779530 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.001 local terms energy: -162.438024 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.815 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -594.726327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152626 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.003 local terms energy: -156.543714 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -51.356 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: 197 Temperature: 1.100000 Total energy: -585.732620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150193 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.048 local terms energy: -152.565091 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -48.771 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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -591.894962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.268161 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.003 local terms energy: -163.251759 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -48.987 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: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -561.872375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001004 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.178 local terms energy: -137.141233 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -561.452188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809067 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.002 local terms energy: -145.019607 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.502 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -507.951762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.951762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.717934 (E_RNA) where: Base-Base interactions energy: -381.505 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.477 local terms energy: -126.735617 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -495.484376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.050805 (E_RNA) where: Base-Base interactions energy: -366.803 where: short stacking energy: -135.626 Base-Backbone interact. energy: 1.845 local terms energy: -131.093127 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -34.240 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: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -604.753027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.753027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.113019 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.001 local terms energy: -169.120689 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -52.147 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -611.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530294 (E_RNA) where: Base-Base interactions energy: -448.138 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.124 local terms energy: -163.268667 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -52.181 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -602.020916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.020916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.238638 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.002 local terms energy: -161.911784 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -595.962776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079318 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -161.398667 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -51.258 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: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -589.357745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680878 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.158 local terms energy: -159.104388 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -52.741 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: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -576.006446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.006446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.616351 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.001 local terms energy: -146.841486 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -572.864557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.864557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145958 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.041 local terms energy: -154.078443 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -560.637787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.831523 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.002 local terms energy: -140.307722 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -47.331 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: 198 Temperature: 1.300000 Total energy: -521.888995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.888995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.540659 (E_RNA) where: Base-Base interactions energy: -389.953 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.223 local terms energy: -132.363999 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -485.098507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.098507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.023844 (E_RNA) where: Base-Base interactions energy: -355.721 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.328 local terms energy: -129.974006 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -36.673 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -614.340057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.340057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.463592 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.000 local terms energy: -169.511097 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -601.655863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.872718 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.011 local terms energy: -163.379704 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.989 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -594.388315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.461845 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.042 local terms energy: -158.143743 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -584.962797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.129538 (E_RNA) where: Base-Base interactions energy: -446.396 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.002 local terms energy: -138.732226 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.004 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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -582.672751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.817122 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.000 local terms energy: -154.794235 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -572.484886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.661873 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.003 local terms energy: -154.807128 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.113 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -563.850295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.850295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241377 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.043 local terms energy: -143.729107 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -552.597465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375162 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.009 local terms energy: -147.986406 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -491.989211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.989211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.284253 (E_RNA) where: Base-Base interactions energy: -387.458 where: short stacking energy: -140.183 Base-Backbone interact. energy: 1.993 local terms energy: -106.818832 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -34.440 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -493.647196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.647196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.596931 (E_RNA) where: Base-Base interactions energy: -364.119 where: short stacking energy: -135.685 Base-Backbone interact. energy: -0.390 local terms energy: -131.088405 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.565758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.565758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761899 (E_RNA) where: Base-Base interactions energy: -447.302 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.001 local terms energy: -163.458874 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -598.052817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244568 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -172.858 Base-Backbone interact. energy: 0.258 local terms energy: -156.598962 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -603.530089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.530089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.689690 (E_RNA) where: Base-Base interactions energy: -443.034 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.001 local terms energy: -160.654692 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.882 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: 200 Temperature: 1.050000 Total energy: -595.170771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217185 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.001 local terms energy: -162.212452 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.468 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -584.265151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.265151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.330098 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.002 local terms energy: -155.903483 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.836 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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -573.366688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571905 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.587 local terms energy: -153.662207 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.218 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -570.021489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.021489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.484422 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.006 local terms energy: -145.587245 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -549.040422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879587 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.216 local terms energy: -145.612960 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -49.739 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -498.195137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.195137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.979430 (E_RNA) where: Base-Base interactions energy: -366.700 where: short stacking energy: -129.697 Base-Backbone interact. energy: 3.233 local terms energy: -135.512917 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -39.898 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -500.592201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.592201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.853636 (E_RNA) where: Base-Base interactions energy: -384.587 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.128 local terms energy: -117.138603 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -605.185851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.185851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367409 (E_RNA) where: Base-Base interactions energy: -446.976 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.004 local terms energy: -158.386813 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -607.188446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.188446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.530556 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.003 local terms energy: -169.222302 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -590.949365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019921 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.280 local terms energy: -156.033103 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -46.478 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: 201 Temperature: 1.050000 Total energy: -595.727096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220344 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.001 local terms energy: -163.504430 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -580.037119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.037119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249582 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.122 local terms energy: -163.060368 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.921 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -575.698244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.276432 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.005 local terms energy: -157.815694 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -557.523445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.523445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.707634 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.711 local terms energy: -141.546794 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.492 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: 201 Temperature: 1.250000 Total energy: -563.614490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.614490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.025526 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -159.681 Base-Backbone interact. energy: 1.267 local terms energy: -143.917852 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -511.621798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.692757 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -140.496 Base-Backbone interact. energy: 1.837 local terms energy: -128.156056 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -503.393697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.393697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364662 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -148.751 Base-Backbone interact. energy: -0.572 local terms energy: -115.257989 where: bonds (distance) C4'-P energy: -6.011 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -39.241 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -618.923107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.923107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.112365 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.000 local terms energy: -176.822487 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -52.858 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -604.879882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.079892 (E_RNA) where: Base-Base interactions energy: -450.463 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.003 local terms energy: -154.613960 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.844 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -595.793227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013080 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.042 local terms energy: -156.328709 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -582.847619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.847619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018214 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.016 local terms energy: -151.972124 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -585.323198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620917 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.001 local terms energy: -161.552488 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.661 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: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -577.446218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705118 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.290 local terms energy: -153.324348 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.315 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -570.344169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.344169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.038585 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.001 local terms energy: -143.286824 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -550.685951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.844477 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.030 local terms energy: -143.891184 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -508.003520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.003520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.232198 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -139.678 Base-Backbone interact. energy: 0.511 local terms energy: -127.288489 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -487.314710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.314710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.393634 (E_RNA) where: Base-Base interactions energy: -370.800 where: short stacking energy: -133.700 Base-Backbone interact. energy: 0.295 local terms energy: -117.888417 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -617.799974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.799974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.100594 (E_RNA) where: Base-Base interactions energy: -445.375 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.156 local terms energy: -172.569343 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -600.342560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670615 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.042 local terms energy: -164.788151 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -599.915764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.190937 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.122 local terms energy: -170.063020 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -588.834524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163401 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.007 local terms energy: -164.916251 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -580.808890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.183559 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.007 local terms energy: -154.054890 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.903 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -570.377192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822393 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.001 local terms energy: -143.062786 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -575.805413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.241966 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.058 local terms energy: -151.312575 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -556.479882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619506 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.020 local terms energy: -134.015677 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -43.490 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -514.884215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.884215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444828 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -146.935 Base-Backbone interact. energy: 1.055 local terms energy: -126.429914 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -40.673 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -503.584409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.584409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.390698 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -141.594 Base-Backbone interact. energy: 2.269 local terms energy: -126.907238 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -612.532831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.532831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.781303 (E_RNA) where: Base-Base interactions energy: -446.497 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.280 local terms energy: -166.004025 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -52.827 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: 204 Temperature: 0.950000 Total energy: -594.590915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.590915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.102635 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.001 local terms energy: -155.639513 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.273 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -609.454864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.454864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.841119 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -176.155 Base-Backbone interact. energy: -0.001 local terms energy: -164.781421 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -581.214023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.476423 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.004 local terms energy: -144.339865 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.262 (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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -584.699707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832568 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -163.947 Base-Backbone interact. energy: 0.060 local terms energy: -153.379831 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -48.740 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -574.535512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.535512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951594 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.002 local terms energy: -150.674196 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -564.987291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.287343 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.001 local terms energy: -144.470259 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -553.740311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.431843 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -162.857 Base-Backbone interact. energy: 0.744 local terms energy: -134.844531 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -510.172879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.172879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.638057 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.358 local terms energy: -130.448325 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -39.383 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -508.448575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.448575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.802305 (E_RNA) where: Base-Base interactions energy: -397.355 where: short stacking energy: -150.716 Base-Backbone interact. energy: -0.126 local terms energy: -111.321307 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -40.052 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.786681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285036 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.001 local terms energy: -160.458405 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -606.532284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813997 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.123 local terms energy: -163.322594 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -602.737705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.065588 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.041 local terms energy: -157.840898 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.089 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -596.097356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236628 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.295 local terms energy: -155.271515 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.387 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -582.327792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.396120 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.045 local terms energy: -153.539619 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -576.109493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.109493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536392 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.001 local terms energy: -145.374882 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -575.053333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.053333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628933 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.004 local terms energy: -155.858202 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -557.298078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775569 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.040 local terms energy: -144.843123 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -46.023 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -496.009312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.009312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.718562 (E_RNA) where: Base-Base interactions energy: -361.546 where: short stacking energy: -139.287 Base-Backbone interact. energy: 7.720 local terms energy: -146.892293 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -507.101664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.101664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.369118 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -143.226 Base-Backbone interact. energy: 2.828 local terms energy: -126.427355 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -37.669 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: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.835590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.835590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091930 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.003 local terms energy: -165.276424 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -598.282174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715160 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.002 local terms energy: -163.640629 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -49.061 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: 206 Temperature: 1.000000 Total energy: -598.061131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.061131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337110 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.356254 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -590.566382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947120 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.416 local terms energy: -170.292589 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -595.570182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860436 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.173 local terms energy: -156.525623 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -565.727642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.727642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970002 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.002 local terms energy: -139.503574 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -569.709850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.709850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326207 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.239 local terms energy: -143.629409 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -560.606285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286160 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.006 local terms energy: -146.028657 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -502.793998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.793998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.577442 (E_RNA) where: Base-Base interactions energy: -370.994 where: short stacking energy: -138.534 Base-Backbone interact. energy: -1.184 local terms energy: -133.399664 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -37.974 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -504.309326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.309326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819000 (E_RNA) where: Base-Base interactions energy: -373.082 where: short stacking energy: -136.792 Base-Backbone interact. energy: 3.133 local terms energy: -134.870356 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -40.232 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -612.401315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.401315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.658802 (E_RNA) where: Base-Base interactions energy: -449.010 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.001 local terms energy: -163.647680 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -52.374 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: 207 Temperature: 0.950000 Total energy: -598.480644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518588 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.001 local terms energy: -160.576568 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.428 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -598.585112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.585112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818433 (E_RNA) where: Base-Base interactions energy: -445.375 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.041 local terms energy: -153.402109 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -591.383795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.383795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557249 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.001 local terms energy: -148.668012 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -593.024031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240007 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.001 local terms energy: -155.480109 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.156 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: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -577.028452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.028452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697561 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.005 local terms energy: -151.615136 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -571.747235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.747235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.994136 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.002 local terms energy: -145.246916 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -561.778245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394104 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -162.507 Base-Backbone interact. energy: 0.230 local terms energy: -141.470887 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -498.036805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.657201 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -136.864 Base-Backbone interact. energy: -1.306 local terms energy: -129.137057 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -37.569 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: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -506.764186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.764186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.389303 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -141.767 Base-Backbone interact. energy: 1.572 local terms energy: -133.177226 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -608.685679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.685679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.090689 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.001 local terms energy: -161.742787 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -600.035567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.035567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213352 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.000 local terms energy: -164.525465 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -596.124879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.124879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256438 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.000 local terms energy: -164.627548 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.356 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -587.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452195 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.001 local terms energy: -156.030499 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.557 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: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -587.154623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.154623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353785 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.001 local terms energy: -154.708767 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.837 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: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -581.574622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.574622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.632698 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.281 local terms energy: -153.581012 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -571.036628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246852 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.004 local terms energy: -145.085047 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -556.361479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.361479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697996 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.018 local terms energy: -144.529538 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -48.141 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -536.103365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.103365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760991 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -146.087 Base-Backbone interact. energy: 2.373 local terms energy: -144.526541 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -507.439561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.439561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.772418 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -135.378 Base-Backbone interact. energy: 5.274 local terms energy: -126.861028 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -613.822238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.822238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.220220 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.003 local terms energy: -174.406900 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -52.571 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -603.617378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.935666 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.045 local terms energy: -158.044009 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -602.281185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.281185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.797534 (E_RNA) where: Base-Base interactions energy: -447.272 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.401 local terms energy: -155.124059 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -585.431387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.431387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840268 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -163.365 Base-Backbone interact. energy: 0.548 local terms energy: -155.690119 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -582.897502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056115 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.291 local terms energy: -158.999771 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -581.452446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955899 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.006 local terms energy: -159.682410 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.565 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -564.292643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515511 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.001 local terms energy: -141.483768 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -577.432512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.432512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.723297 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.001 local terms energy: -152.065851 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.505 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: 209 Temperature: 1.300000 Total energy: -513.505912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.505912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.377020 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -139.926 Base-Backbone interact. energy: 0.294 local terms energy: -134.598806 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -41.427 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: 209 Temperature: 1.350000 Total energy: -503.964631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.964631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.340920 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -140.112 Base-Backbone interact. energy: 4.659 local terms energy: -122.206708 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -36.474 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: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -614.330082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.330082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351135 (E_RNA) where: Base-Base interactions energy: -448.160 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.000 local terms energy: -166.191064 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -49.493 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -616.580158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.580158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.696911 (E_RNA) where: Base-Base interactions energy: -447.601 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.575 local terms energy: -168.520131 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -600.250159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.250159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.376994 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.041 local terms energy: -167.527648 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.837 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -611.718071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.718071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.934600 (E_RNA) where: Base-Base interactions energy: -449.357 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.002 local terms energy: -162.576420 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -587.424509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.424509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520228 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.042 local terms energy: -158.300230 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -51.611 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: 210 Temperature: 1.150000 Total energy: -580.818519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287910 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.190 local terms energy: -156.923974 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -565.794777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036376 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.004 local terms energy: -143.329525 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -572.881793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934593 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -158.870 Base-Backbone interact. energy: 0.747 local terms energy: -149.640585 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.520 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -513.218424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.218424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.682286 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -134.042 Base-Backbone interact. energy: 0.488 local terms energy: -139.429518 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -38.238 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -486.812690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.812690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.098511 (E_RNA) where: Base-Base interactions energy: -364.358 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.230 local terms energy: -123.510526 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -616.010750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.010750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.122432 (E_RNA) where: Base-Base interactions energy: -444.755 where: short stacking energy: -174.496 Base-Backbone interact. energy: -0.001 local terms energy: -171.367018 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -609.759356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.759356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.915450 (E_RNA) where: Base-Base interactions energy: -456.090 where: short stacking energy: -178.945 Base-Backbone interact. energy: -0.001 local terms energy: -153.824447 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.739 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: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -595.175726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393657 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -165.982 Base-Backbone interact. energy: 0.393 local terms energy: -163.642073 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -583.017457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.278100 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.042 local terms energy: -141.719778 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -594.561509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795654 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.078 local terms energy: -156.595695 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -47.412 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -573.119747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.383707 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.003 local terms energy: -150.806399 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -584.057876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.325000 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.453 local terms energy: -147.858020 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -585.630524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.630524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285558 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.000 local terms energy: -157.872213 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -503.179628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.179628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.048778 (E_RNA) where: Base-Base interactions energy: -368.055 where: short stacking energy: -133.856 Base-Backbone interact. energy: 0.029 local terms energy: -136.022932 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -41.187 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -483.309714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.309714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.347192 (E_RNA) where: Base-Base interactions energy: -361.734 where: short stacking energy: -136.450 Base-Backbone interact. energy: 0.650 local terms energy: -127.262697 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -612.455499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.455499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.509171 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.000 local terms energy: -165.271109 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -50.479 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -606.092118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.092118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.596729 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.000 local terms energy: -162.054082 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.643 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -602.193692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611499 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.041 local terms energy: -165.505853 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -593.074769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.074769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578987 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.001 local terms energy: -159.710853 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -574.201685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254529 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.158 local terms energy: -144.024169 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -579.029821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267288 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.006 local terms energy: -153.000383 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.852 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -568.296522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485536 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -161.530 Base-Backbone interact. energy: 0.006 local terms energy: -146.894279 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -568.918599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187386 (E_RNA) where: Base-Base interactions energy: -422.332 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.000 local terms energy: -146.968455 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -498.419554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.419554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.177413 (E_RNA) where: Base-Base interactions energy: -364.247 where: short stacking energy: -131.815 Base-Backbone interact. energy: 3.388 local terms energy: -138.318350 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -490.944739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.944739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.776535 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -146.234 Base-Backbone interact. energy: 0.360 local terms energy: -115.023480 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -611.371203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.440693 (E_RNA) where: Base-Base interactions energy: -452.215 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.002 local terms energy: -159.223873 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -606.923272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.923272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030243 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.002 local terms energy: -168.581977 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -50.004 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -596.632595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874087 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.002 local terms energy: -161.917154 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -597.342358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.464577 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.001 local terms energy: -166.202860 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -574.519824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.697069 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.119 local terms energy: -151.822315 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -582.135669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.526804 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.042 local terms energy: -159.010206 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -571.877318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.877318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.294207 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.076 local terms energy: -148.463874 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -47.902 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -577.703327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.824659 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.056 local terms energy: -159.850012 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.140 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -496.080325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.080325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.185254 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -140.064 Base-Backbone interact. energy: 0.630 local terms energy: -125.634059 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -503.043525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.043525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.384621 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -135.723 Base-Backbone interact. energy: 4.037 local terms energy: -141.228424 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -609.204299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.204299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.475285 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.000 local terms energy: -168.612377 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -50.637 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -603.847140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852928 (E_RNA) where: Base-Base interactions energy: -444.749 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.000 local terms energy: -159.103247 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.404 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -604.915339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.374412 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.007 local terms energy: -169.688248 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.414731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.710620 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.001 local terms energy: -151.605283 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -570.046260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315537 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.292 local terms energy: -141.719555 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -48.430 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -570.390439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.634835 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.002 local terms energy: -152.333425 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -569.163718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427927 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.002 local terms energy: -140.032824 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -552.857387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100870 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.024 local terms energy: -142.612943 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -45.776 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -498.967129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.670833 (E_RNA) where: Base-Base interactions energy: -360.701 where: short stacking energy: -132.820 Base-Backbone interact. energy: 2.321 local terms energy: -142.291239 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -483.404185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.809503 (E_RNA) where: Base-Base interactions energy: -363.486 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.149 local terms energy: -123.174515 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 3.405 (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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -600.175601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370064 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.000 local terms energy: -160.584107 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -613.362256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.362256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.643262 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -176.366 Base-Backbone interact. energy: -0.000 local terms energy: -170.615450 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -52.406 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -603.010248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.336562 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.001 local terms energy: -172.171594 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.028448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.028448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.394742 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.122 local terms energy: -156.746840 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -577.886417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.926306 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.294 local terms energy: -149.067334 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -567.109773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.109773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725473 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.002 local terms energy: -141.678444 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -557.887257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.887257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.398348 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -158.704 Base-Backbone interact. energy: 0.859 local terms energy: -143.758838 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.445 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -568.617614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.617614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888578 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.001 local terms energy: -149.193346 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -501.460855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.460855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.145913 (E_RNA) where: Base-Base interactions energy: -377.377 where: short stacking energy: -139.290 Base-Backbone interact. energy: 2.523 local terms energy: -127.292503 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -473.348123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.348123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.497240 (E_RNA) where: Base-Base interactions energy: -362.576 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.006 local terms energy: -117.915160 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -611.964808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.964808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.057374 (E_RNA) where: Base-Base interactions energy: -447.839 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.001 local terms energy: -164.217804 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.507 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.497247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623196 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.290 local terms energy: -159.474776 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -603.475641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.662643 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.001 local terms energy: -163.255199 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -50.793 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -589.561469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.998603 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.001 local terms energy: -154.824992 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.114 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -578.492712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705878 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.028 local terms energy: -146.494409 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -48.301 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -586.158623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.432232 (E_RNA) where: Base-Base interactions energy: -427.667 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.002 local terms energy: -159.089228 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -578.629617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943259 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.001 local terms energy: -153.905726 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -570.359741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.359741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583197 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.113 local terms energy: -148.892017 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.223 (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: 216 Temperature: 1.300000 Total energy: -512.246222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.246222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.057688 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -146.920 Base-Backbone interact. energy: 1.411 local terms energy: -145.841492 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -494.711465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.711465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319341 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -139.987 Base-Backbone interact. energy: -1.342 local terms energy: -119.774638 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.023561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.023561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178824 (E_RNA) where: Base-Base interactions energy: -450.925 where: short stacking energy: -174.833 Base-Backbone interact. energy: -0.578 local terms energy: -152.676434 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -609.464549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.464549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643844 (E_RNA) where: Base-Base interactions energy: -448.644 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.001 local terms energy: -160.998912 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -50.695 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -596.914068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.914068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.127913 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.000 local terms energy: -166.336894 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -593.512367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.512367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804760 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.001 local terms energy: -150.461652 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -585.592026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748070 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.001 local terms energy: -156.217255 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.744 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: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -580.178784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.584238 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.001 local terms energy: -152.680765 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -575.880412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.880412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.040700 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -155.985 Base-Backbone interact. energy: 0.216 local terms energy: -160.131421 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.096 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -567.501851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873481 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.571 local terms energy: -153.929965 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.322 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: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -558.438984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855867 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.005 local terms energy: -142.980559 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.460 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -491.423213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.423213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.297550 (E_RNA) where: Base-Base interactions energy: -357.330 where: short stacking energy: -134.464 Base-Backbone interact. energy: -2.995 local terms energy: -131.972960 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -616.505411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.505411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.532524 (E_RNA) where: Base-Base interactions energy: -450.685 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.001 local terms energy: -165.846577 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -615.337544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.337544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.564440 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.002 local terms energy: -174.893859 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -52.332 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: 218 Temperature: 1.000000 Total energy: -598.273131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303654 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.002 local terms energy: -162.563085 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.031 (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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.259515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.259515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597213 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.002 local terms energy: -159.019184 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.145 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -582.448028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975551 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.004 local terms energy: -158.281008 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -582.101291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190544 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.014 local terms energy: -154.865830 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -575.906765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296751 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.002 local terms energy: -157.823066 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.752 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -572.362201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826193 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.001 local terms energy: -150.966045 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -47.600 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: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -549.365812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074963 (E_RNA) where: Base-Base interactions energy: -409.671 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.285 local terms energy: -140.119152 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -510.534932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.132657 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -145.047 Base-Backbone interact. energy: 0.656 local terms energy: -117.108245 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -607.111372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.155370 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.239 local terms energy: -175.836895 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -50.075 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -601.542353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794903 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.002 local terms energy: -164.033969 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -597.236575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.260860 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.042 local terms energy: -158.644105 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -602.217493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.433937 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.591 local terms energy: -165.075357 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.748 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: 219 Temperature: 1.100000 Total energy: -574.577653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.577653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911810 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.001 local terms energy: -148.740071 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -46.912 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -574.179365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.273585 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.050 local terms energy: -146.219514 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -579.021461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695195 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.123 local terms energy: -158.733911 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.424 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: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -559.999348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.999348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388946 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.001 local terms energy: -148.530135 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -553.031901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678062 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.293 local terms energy: -140.075111 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -477.800512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.800512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.693772 (E_RNA) where: Base-Base interactions energy: -356.376 where: short stacking energy: -127.110 Base-Backbone interact. energy: 2.146 local terms energy: -124.463731 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -609.360320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.360320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.597154 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.003 local terms energy: -170.166913 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -605.041282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.041282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.371042 (E_RNA) where: Base-Base interactions energy: -445.817 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.001 local terms energy: -159.552496 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -596.039237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.178871 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.016 local terms energy: -150.234991 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -595.434181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749976 (E_RNA) where: Base-Base interactions energy: -435.441 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.001 local terms energy: -160.308450 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -588.006031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.006031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416886 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.006 local terms energy: -160.946998 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -576.695651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.179167 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -159.553 Base-Backbone interact. energy: 0.051 local terms energy: -157.993144 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.532 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: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -559.126426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534192 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.003 local terms energy: -148.735349 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -562.828366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075389 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.001 local terms energy: -144.715197 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -46.397 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -557.198688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.874744 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.014 local terms energy: -149.800628 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -488.780258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.780258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.911066 (E_RNA) where: Base-Base interactions energy: -355.255 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.587 local terms energy: -134.068863 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -37.481 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -605.063756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.063756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.216337 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.042 local terms energy: -162.574678 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -609.764759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.764759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.892400 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -174.808 Base-Backbone interact. energy: -0.002 local terms energy: -165.220528 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -52.188 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -600.186236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216367 (E_RNA) where: Base-Base interactions energy: -445.422 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.004 local terms energy: -154.789595 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -598.479567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660672 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.002 local terms energy: -158.803684 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.558 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -581.228571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723083 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.013 local terms energy: -148.606475 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -574.146047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241788 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.018 local terms energy: -147.471635 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -574.517805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212768 (E_RNA) where: Base-Base interactions energy: -422.959 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.043 local terms energy: -152.210861 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -557.291131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.483465 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.163 local terms energy: -142.070385 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.077 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -563.103352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292861 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.015 local terms energy: -136.142231 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -493.237962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.237962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.331826 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.140 local terms energy: -138.190927 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -609.378453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.378453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.700899 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.238 local terms energy: -168.123088 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -607.806975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.806975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054045 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.156 local terms energy: -163.052151 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -598.073734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.311375 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.156 local terms energy: -166.312178 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.600 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -592.760494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.760494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140285 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.002 local terms energy: -162.569059 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.874 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -585.929505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.929505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.120034 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.029 local terms energy: -156.575505 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -50.708 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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -570.526459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.526459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944972 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.007 local terms energy: -153.227168 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -582.956746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.956746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416688 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.004 local terms energy: -154.535124 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -48.049 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: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -564.442219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.442219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.751448 (E_RNA) where: Base-Base interactions energy: -434.232 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.001 local terms energy: -130.518748 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -557.537687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.001266 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.028 local terms energy: -146.027248 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.062 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -514.613957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.613957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700734 (E_RNA) where: Base-Base interactions energy: -378.527 where: short stacking energy: -143.455 Base-Backbone interact. energy: 1.904 local terms energy: -139.078228 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -614.223569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.223569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.637455 (E_RNA) where: Base-Base interactions energy: -454.258 where: short stacking energy: -178.194 Base-Backbone interact. energy: -0.000 local terms energy: -160.379470 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -604.534310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.534310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.796438 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.001 local terms energy: -163.293698 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -597.035072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212980 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.003 local terms energy: -158.216789 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -594.750987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.750987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.064804 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.001 local terms energy: -158.344360 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -50.060 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: 223 Temperature: 1.100000 Total energy: -591.032774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337339 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.000 local terms energy: -154.209801 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.084 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: 223 Temperature: 1.150000 Total energy: -581.625096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850508 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.169 local terms energy: -156.951027 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -551.348901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.348901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.824140 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.154 local terms energy: -150.439400 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -47.589 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: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -558.696130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.929485 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.006 local terms energy: -139.599504 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -553.984444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.984444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.260770 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.023 local terms energy: -135.918912 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -503.558317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.558317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.078944 (E_RNA) where: Base-Base interactions energy: -379.729 where: short stacking energy: -142.418 Base-Backbone interact. energy: 5.360 local terms energy: -129.709550 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -39.300 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -619.287572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.287572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.343658 (E_RNA) where: Base-Base interactions energy: -458.924 where: short stacking energy: -178.346 Base-Backbone interact. energy: -0.000 local terms energy: -160.419344 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -606.457998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.610990 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.014 local terms energy: -166.478193 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -599.154183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.307455 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.022 local terms energy: -160.435467 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -598.160803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.160803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.695286 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.001 local terms energy: -158.774161 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -600.390409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.504463 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.575 local terms energy: -163.988133 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -577.566294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.566294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951142 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.211 local terms energy: -146.072558 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -49.903 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: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -579.650089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068321 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.000 local terms energy: -155.119550 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -47.424 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: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -553.700076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.867938 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.009 local terms energy: -136.053487 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -551.430100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785602 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.007 local terms energy: -141.790162 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.264 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: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -476.464350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.464350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.102276 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -134.833 Base-Backbone interact. energy: 4.514 local terms energy: -127.748129 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -606.730384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.033847 (E_RNA) where: Base-Base interactions energy: -445.076 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.000 local terms energy: -161.957698 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -602.063906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.403262 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -174.137 Base-Backbone interact. energy: 0.187 local terms energy: -161.688428 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.850 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -602.528131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815431 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.001 local terms energy: -160.263607 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -591.680069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.835102 (E_RNA) where: Base-Base interactions energy: -436.019 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -155.815417 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -591.568404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792387 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.001 local terms energy: -155.976409 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -577.270742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.270742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506905 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.039 local terms energy: -150.928933 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.293 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: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -564.302339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.302339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897309 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.003 local terms energy: -143.068183 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -44.814 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -562.996539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.996539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248818 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.002 local terms energy: -138.534532 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -547.724417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.724417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889461 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.016 local terms energy: -139.293719 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -48.819 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: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -472.281151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.281151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.015983 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -132.605 Base-Backbone interact. energy: -0.857 local terms energy: -111.780778 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.007296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.007296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.251121 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.006 local terms energy: -169.013983 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -600.952542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.952542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.215839 (E_RNA) where: Base-Base interactions energy: -441.927 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.005 local terms energy: -159.283794 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.104 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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -598.528150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636172 (E_RNA) where: Base-Base interactions energy: -435.408 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.001 local terms energy: -163.913726 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -593.399283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865259 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.007 local terms energy: -157.076870 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -581.791855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229206 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.003 local terms energy: -150.279813 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -567.235033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.235033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499776 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.025 local terms energy: -140.271228 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -48.768 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: 226 Temperature: 1.200000 Total energy: -570.699166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.325539 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.172 local terms energy: -153.859676 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -557.466466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.466466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.098618 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.001 local terms energy: -146.755717 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -497.886865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.886865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567983 (E_RNA) where: Base-Base interactions energy: -371.794 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.656 local terms energy: -128.118174 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -539.246188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.246188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899346 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.018 local terms energy: -138.370257 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -608.705093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.705093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.886769 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.046 local terms energy: -167.287276 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -600.500467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742805 (E_RNA) where: Base-Base interactions energy: -441.537 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.402 local terms energy: -160.935390 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -598.966908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.300808 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.000 local terms energy: -161.300419 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -585.264235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.264235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692508 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.092 local terms energy: -154.687275 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -600.943913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031026 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.164 local terms energy: -165.564878 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -572.970264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.970264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099400 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.205 local terms energy: -142.325006 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -565.802679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941615 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.006 local terms energy: -151.937213 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.695 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: 227 Temperature: 1.250000 Total energy: -575.409606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577753 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.535 local terms energy: -165.243484 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.218 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -503.389720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.389720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.714964 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -140.125 Base-Backbone interact. energy: 0.454 local terms energy: -115.634527 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 1.325 (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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -532.514950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.998799 (E_RNA) where: Base-Base interactions energy: -409.051 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.055 local terms energy: -126.637847 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -610.379715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.379715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.521755 (E_RNA) where: Base-Base interactions energy: -449.579 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.291 local terms energy: -161.455194 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -599.871635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.871635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365395 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.001 local terms energy: -166.084944 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.084 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: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -603.124235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.124235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298326 (E_RNA) where: Base-Base interactions energy: -447.631 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.004 local terms energy: -155.663429 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -589.438411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031250 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.017 local terms energy: -153.170816 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -585.092063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.415459 (E_RNA) where: Base-Base interactions energy: -439.021 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.002 local terms energy: -146.391680 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.082 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -589.835325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540454 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.001 local terms energy: -159.661927 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.779 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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -549.535222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.535222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.937281 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.002 local terms energy: -143.445434 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -567.770449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.770449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.868642 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.002 local terms energy: -151.817711 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -51.452 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -562.885246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367277 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.059 local terms energy: -133.102923 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -483.613848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.613848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.663385 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -140.813 Base-Backbone interact. energy: 0.285 local terms energy: -116.497057 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -37.042 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -609.904797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.979267 (E_RNA) where: Base-Base interactions energy: -453.404 where: short stacking energy: -178.273 Base-Backbone interact. energy: -0.000 local terms energy: -158.590661 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.863420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.863420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972044 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.000 local terms energy: -158.749156 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.189 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -595.329773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477092 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.288239 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -50.686 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: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -585.411992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.975044 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.002 local terms energy: -150.529902 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.841 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -583.982071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.982071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757772 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.001 local terms energy: -144.597109 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -587.340973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421240 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -167.426 Base-Backbone interact. energy: -1.151 local terms energy: -156.771126 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.392 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: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -553.584501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.137945 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.002 local terms energy: -122.850663 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -46.433 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -561.417146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.417146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.866860 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.699 local terms energy: -141.580749 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -561.273099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.273099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494832 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.004 local terms energy: -144.167287 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -494.370962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.370962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.532562 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -134.191 Base-Backbone interact. energy: 0.025 local terms energy: -126.658420 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -609.682167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.890914 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.290 local terms energy: -164.729796 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -597.321597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450178 (E_RNA) where: Base-Base interactions energy: -446.615 where: short stacking energy: -175.693 Base-Backbone interact. energy: -0.005 local terms energy: -152.718150 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -595.665028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.884708 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.125 local terms energy: -157.628953 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -591.729295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.729295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880653 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.001 local terms energy: -156.436818 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.704 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: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -580.488554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.962104 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.006 local terms energy: -155.027209 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.705 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -571.986722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.986722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191526 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.001 local terms energy: -154.042812 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.214 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -564.336079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.336079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354950 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.045 local terms energy: -143.905065 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -559.562817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120962 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.280 local terms energy: -139.074595 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -550.433828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.433828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.935868 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.006 local terms energy: -132.773052 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.119 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -486.153455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.153455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816234 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -135.886 Base-Backbone interact. energy: 5.789 local terms energy: -118.417736 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -605.609942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.609942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827285 (E_RNA) where: Base-Base interactions energy: -447.108 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.651 local terms energy: -158.068115 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -598.914580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029280 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.007 local terms energy: -162.148136 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -590.121414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354989 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.001 local terms energy: -148.328736 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -585.684634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.793453 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.002 local terms energy: -145.094663 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -587.806892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.806892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966282 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.010 local terms energy: -152.198987 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -51.176 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -592.350512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.350512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535248 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.003 local terms energy: -160.470683 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -585.966093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.966093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116373 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.000 local terms energy: -160.215299 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.721 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -560.575617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.841235 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.161 local terms energy: -132.106824 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -45.904 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -544.447418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.447418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.798587 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.576 local terms energy: -138.407535 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -47.225 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -468.558613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.558613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.203326 (E_RNA) where: Base-Base interactions energy: -353.631 where: short stacking energy: -133.359 Base-Backbone interact. energy: 4.006 local terms energy: -121.578963 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -612.827134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.827134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.235892 (E_RNA) where: Base-Base interactions energy: -450.947 where: short stacking energy: -176.595 Base-Backbone interact. energy: -0.239 local terms energy: -162.594209 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -589.579022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601919 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.399 local terms energy: -156.969965 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.832 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -596.850003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.171604 (E_RNA) where: Base-Base interactions energy: -440.631 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.009 local terms energy: -156.644771 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -578.755865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.755865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086644 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.002 local terms energy: -148.029603 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -593.409406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.409406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.788370 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.004 local terms energy: -157.025931 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -569.665940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691403 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.004 local terms energy: -155.208387 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.118 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -562.382750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121365 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.002 local terms energy: -156.187610 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -579.287948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.287948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446332 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.228097 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.634 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -545.853688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.853688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371080 (E_RNA) where: Base-Base interactions energy: -403.901 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.066 local terms energy: -142.404276 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -503.844504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.844504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.930788 (E_RNA) where: Base-Base interactions energy: -369.798 where: short stacking energy: -129.793 Base-Backbone interact. energy: 1.232 local terms energy: -136.364654 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.537 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -613.442314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.722358 (E_RNA) where: Base-Base interactions energy: -450.278 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.037 local terms energy: -163.407502 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -602.664050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.664050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142423 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.003 local terms energy: -166.150479 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.195 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -591.445823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557950 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.042 local terms energy: -150.693135 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -580.376877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.376877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.888518 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -147.864978 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.124 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -576.707974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903320 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.003 local terms energy: -149.036616 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.182 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -576.853902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.853902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256322 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.006 local terms energy: -153.862748 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -566.380988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.796603 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.001 local terms energy: -145.366919 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -46.362 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: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -561.552469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109255 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.050 local terms energy: -144.536538 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -567.962148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.348663 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -147.924521 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.611 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -478.783221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.783221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.214318 (E_RNA) where: Base-Base interactions energy: -362.420 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.039 local terms energy: -117.755092 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 1.431 (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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -613.614383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.614383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.828614 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.239 local terms energy: -169.080886 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -50.019 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -608.177363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.177363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.338836 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.360573 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.801 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -599.215379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.215379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.497987 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.000 local terms energy: -157.803870 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -52.256 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -595.024659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.192231 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.012 local terms energy: -155.805576 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -48.104 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -573.307703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.307703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795338 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.380 local terms energy: -147.441211 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -569.436192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.436192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182810 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.663 local terms energy: -145.931805 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -48.105 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -572.250593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.665369 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.170 local terms energy: -152.216387 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -560.778904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116476 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.244 local terms energy: -135.868845 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.574 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -556.590914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.590914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624457 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.575 local terms energy: -142.945323 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -482.803203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.803203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.942752 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.928 local terms energy: -131.047349 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.086640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.253821 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.001 local terms energy: -168.042805 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -602.943417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077455 (E_RNA) where: Base-Base interactions energy: -450.516 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.001 local terms energy: -152.560947 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -601.339529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.419436 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.312 local terms energy: -160.382789 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -52.427 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -584.917752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.917752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439118 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.007 local terms energy: -152.765173 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -584.836039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.120256 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.010 local terms energy: -148.357359 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.936 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: 235 Temperature: 1.150000 Total energy: -579.317442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754087 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.081 local terms energy: -153.666853 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -551.751451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.132875 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.006 local terms energy: -136.450383 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -46.381 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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -562.957363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.957363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418241 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.003 local terms energy: -140.326299 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -51.041 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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -554.757765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150055 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.004 local terms energy: -141.332458 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.676 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -489.649975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.649975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.291496 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.150 local terms energy: -136.055010 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 3.642 (S_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: 236 Temperature: 0.900000 Total energy: -616.053416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.053416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.144842 (E_RNA) where: Base-Base interactions energy: -450.948 where: short stacking energy: -179.401 Base-Backbone interact. energy: -0.001 local terms energy: -165.196541 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.076 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -603.761711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221905 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.001 local terms energy: -165.579418 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -592.644550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900812 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.002 local terms energy: -156.643779 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.739 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -579.054432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.181575 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.637 local terms energy: -147.289686 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -48.654 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -578.686760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.686760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.156704 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.013 local terms energy: -159.790728 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.963 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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -581.441074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.441074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671645 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.000 local terms energy: -153.421930 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.471 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -567.828515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.828515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057615 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.282 local terms energy: -154.313247 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.530 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -567.954176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.061222 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.156 local terms energy: -154.354246 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.551 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: 236 Temperature: 1.300000 Total energy: -503.041491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.041491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.871083 (E_RNA) where: Base-Base interactions energy: -367.683 where: short stacking energy: -135.684 Base-Backbone interact. energy: 1.685 local terms energy: -138.872820 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -548.805985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.093787 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.004 local terms energy: -141.221627 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -51.016 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -617.389685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.389685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.615073 (E_RNA) where: Base-Base interactions energy: -449.431 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.001 local terms energy: -168.182323 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -608.073593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.427350 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.001 local terms energy: -165.630160 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -592.599005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.599005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757725 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.123 local terms energy: -155.179466 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -48.146 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: 237 Temperature: 1.050000 Total energy: -589.330873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.494627 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.002 local terms energy: -151.897663 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.409 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -579.783222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.783222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.962146 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -140.499274 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -577.065743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.250171 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.005 local terms energy: -149.976074 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -47.912 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -576.078934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381683 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.007 local terms energy: -159.127912 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.487 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: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -570.444175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734138 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.050 local terms energy: -148.198803 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -48.396 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -475.322167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.322167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.268047 (E_RNA) where: Base-Base interactions energy: -357.572 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.010 local terms energy: -122.686255 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -33.845 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -546.342102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.732318 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.166 local terms energy: -135.729243 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -620.621652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.621652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.732925 (E_RNA) where: Base-Base interactions energy: -452.681 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.122 local terms energy: -167.930378 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -605.208907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.208907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.478718 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.001 local terms energy: -162.039063 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -597.435837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608158 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.001 local terms energy: -156.858266 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.565 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -578.770554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907807 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.010 local terms energy: -150.728923 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -47.257 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -586.907254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254764 (E_RNA) where: Base-Base interactions energy: -434.822 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.002 local terms energy: -152.430868 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -568.817405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137140 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.001 local terms energy: -150.405505 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -570.999049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637596 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.239 local terms energy: -139.122998 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -564.862930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.862930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991931 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.001 local terms energy: -145.077797 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.132 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -550.665851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.055761 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.002 local terms energy: -132.710772 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -46.799 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: 238 Temperature: 1.350000 Total energy: -479.431379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.431379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.232197 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.007 local terms energy: -118.179488 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 2.801 (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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -610.983234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.983234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.124269 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.041 local terms energy: -165.487964 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -607.769462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007177 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.042 local terms energy: -165.247964 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -595.087574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.087574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289833 (E_RNA) where: Base-Base interactions energy: -434.742 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.003 local terms energy: -161.126493 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -603.402546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.402546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516112 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.000 local terms energy: -163.145906 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.813 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: 239 Temperature: 1.100000 Total energy: -579.271244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657457 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.002 local terms energy: -155.779684 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -49.514 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: 239 Temperature: 1.150000 Total energy: -575.092332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.420541 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.016 local terms energy: -139.833303 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.976 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -573.297229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.297229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097520 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.034 local terms energy: -154.344601 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -557.820648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319044 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.011 local terms energy: -135.649796 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -551.525768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.525768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.775144 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.000 local terms energy: -140.408058 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.907 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -491.858225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.858225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.831590 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.505 local terms energy: -119.192810 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -612.092432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.261518 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.242 local terms energy: -169.345655 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.169 (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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -612.458313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.458313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.752439 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.001 local terms energy: -164.992287 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -605.154598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.559104 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.001 local terms energy: -161.221278 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.459 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -593.957461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248121 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.003 local terms energy: -159.806605 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -566.548142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757468 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.042 local terms energy: -144.499647 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -44.317 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: 240 Temperature: 1.150000 Total energy: -574.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.652398 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.443 local terms energy: -144.315353 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -572.012806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787076 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.002 local terms energy: -149.576663 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -557.142071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241911 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.015 local terms energy: -144.640152 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.677 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -507.997089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.997089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.910864 (E_RNA) where: Base-Base interactions energy: -388.041 where: short stacking energy: -146.903 Base-Backbone interact. energy: 0.773 local terms energy: -121.643088 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -560.420625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048873 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.296 local terms energy: -150.204724 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -44.578 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -618.033672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.033672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.482334 (E_RNA) where: Base-Base interactions energy: -444.749 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.211 local terms energy: -173.521731 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -618.837728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.837728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.282865 (E_RNA) where: Base-Base interactions energy: -454.782 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.004 local terms energy: -164.496247 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -49.833 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.926709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.926709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097955 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.002 local terms energy: -161.607100 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -589.105923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.105923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342865 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.003 local terms energy: -156.601819 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.585 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: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -572.716611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.716611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973762 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.125 local terms energy: -144.419133 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -572.358981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.632981 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.133 local terms energy: -149.463203 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -574.169140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.551613 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.001 local terms energy: -150.988142 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -50.100 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -562.375894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.375894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749560 (E_RNA) where: Base-Base interactions energy: -426.230 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.003 local terms energy: -136.517163 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.692 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: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -508.115690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.115690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.597001 (E_RNA) where: Base-Base interactions energy: -376.043 where: short stacking energy: -130.759 Base-Backbone interact. energy: 0.937 local terms energy: -133.491407 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -40.449 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -543.902037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752770 (E_RNA) where: Base-Base interactions energy: -407.887 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.007 local terms energy: -136.859528 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -615.779600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.779600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.115224 (E_RNA) where: Base-Base interactions energy: -446.575 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.002 local terms energy: -169.538944 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.742 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.135781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.135781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182241 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.894308 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -601.071290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.293207 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.043 local terms energy: -162.816965 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -585.211522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801265 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.004 local terms energy: -162.984240 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -586.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.466142 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.909 local terms energy: -154.165609 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -575.478302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987586 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.201 local terms energy: -141.298481 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -579.253920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.253920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563323 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.006 local terms energy: -146.464160 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -556.115527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.115527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.616848 (E_RNA) where: Base-Base interactions energy: -421.485 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.281 local terms energy: -134.850180 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -559.711728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.711728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.095597 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.016 local terms energy: -141.428535 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.927 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: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -499.851767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.851767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.529870 (E_RNA) where: Base-Base interactions energy: -377.962 where: short stacking energy: -138.635 Base-Backbone interact. energy: 0.590 local terms energy: -123.158665 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -38.481 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -605.552318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724931 (E_RNA) where: Base-Base interactions energy: -450.715 where: short stacking energy: -177.760 Base-Backbone interact. energy: -0.002 local terms energy: -155.007732 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.920 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: 243 Temperature: 0.950000 Total energy: -598.915213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.915213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078801 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.401 local terms energy: -155.565608 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.907 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -600.036525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.221371 (E_RNA) where: Base-Base interactions energy: -448.181 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.001 local terms energy: -152.039146 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -584.295891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.676615 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.000 local terms energy: -154.345440 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -576.625750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.625750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869693 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.044 local terms energy: -144.268698 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.264 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -572.325862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713491 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.004 local terms energy: -148.928750 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -576.484305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758481 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -165.889 Base-Backbone interact. energy: 0.196 local terms energy: -147.416122 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -557.935697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.975518 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.008 local terms energy: -135.879629 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -562.608087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951598 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.003 local terms energy: -138.630367 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -477.880448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.880448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.031261 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -124.982 Base-Backbone interact. energy: 0.824 local terms energy: -132.559817 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.612685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.612685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.744035 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -175.050 Base-Backbone interact. energy: 0.515 local terms energy: -164.750659 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.207 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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -610.330304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.545381 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.000 local terms energy: -162.487084 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.415 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -599.962457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.962457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044345 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.041 local terms energy: -164.246890 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.899 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: 244 Temperature: 1.050000 Total energy: -589.338780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631618 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.911 local terms energy: -156.179137 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -585.302124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505694 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.000 local terms energy: -157.241407 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -586.666012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116729 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.497856 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -570.191485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339164 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.033 local terms energy: -146.196981 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -565.704158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.704158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801596 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.004 local terms energy: -142.845358 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -47.633 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -496.682714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.919147 (E_RNA) where: Base-Base interactions energy: -372.636 where: short stacking energy: -127.926 Base-Backbone interact. energy: 0.019 local terms energy: -124.301615 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -36.871 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: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -552.750583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.750583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446897 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -159.352 Base-Backbone interact. energy: 1.023 local terms energy: -150.813015 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.988725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.988725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281816 (E_RNA) where: Base-Base interactions energy: -452.344 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.003 local terms energy: -158.419218 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.932439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.139383 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.002 local terms energy: -157.278065 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -599.487214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.487214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818719 (E_RNA) where: Base-Base interactions energy: -436.649 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.001 local terms energy: -163.168970 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -602.864708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.864708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.940415 (E_RNA) where: Base-Base interactions energy: -449.625 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.001 local terms energy: -153.314639 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -48.077 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -577.952189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338613 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.024 local terms energy: -152.256240 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.961 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -591.755344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966589 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.165 local terms energy: -157.754486 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -49.391 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -564.158106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658862 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.025 local terms energy: -145.583727 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -46.686 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -571.888041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.888041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.076592 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.006 local terms energy: -150.036671 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -50.333 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: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -490.768327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.768327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.174183 (E_RNA) where: Base-Base interactions energy: -365.058 where: short stacking energy: -141.608 Base-Backbone interact. energy: 0.907 local terms energy: -129.022883 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 2.406 (S_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: 245 Temperature: 1.350000 Total energy: -543.877002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.877002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124768 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.000 local terms energy: -130.952729 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -46.515 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.912673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122051 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.021 local terms energy: -162.051301 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -602.115311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.115311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617742 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.003 local terms energy: -160.360244 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.094762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476513 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.007 local terms energy: -159.530350 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.879 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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -609.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606735 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.006 local terms energy: -167.578472 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.512 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -586.085506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241101 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.291 local terms energy: -160.074092 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.077 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -580.287688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552687 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.282 local terms energy: -155.117420 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -572.772536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521399 (E_RNA) where: Base-Base interactions energy: -415.233 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.001 local terms energy: -158.287253 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -52.252 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: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -566.115961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.115961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328165 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.001 local terms energy: -146.098506 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -49.250 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -557.579529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.992092 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.054 local terms energy: -139.791839 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -480.775533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.775533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.155919 (E_RNA) where: Base-Base interactions energy: -359.840 where: short stacking energy: -137.861 Base-Backbone interact. energy: 8.468 local terms energy: -130.783934 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -615.945051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.945051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.040081 (E_RNA) where: Base-Base interactions energy: -458.711 where: short stacking energy: -178.606 Base-Backbone interact. energy: -0.001 local terms energy: -157.327494 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.933 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -601.890855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154358 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.255 local terms energy: -164.141692 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -52.389 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.082292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251817 (E_RNA) where: Base-Base interactions energy: -443.073 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.000 local terms energy: -157.178314 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -597.595936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878596 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.008 local terms energy: -154.337451 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -584.773199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824622 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.001 local terms energy: -151.608609 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -580.919845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208622 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.011 local terms energy: -156.228540 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.835 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: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -580.579603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418130 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.003 local terms energy: -158.991165 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.132 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -569.347504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.347504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435774 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.016 local terms energy: -145.163380 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -51.017 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -553.463045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161501 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.002 local terms energy: -147.288818 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -47.930 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -489.576141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.576141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.728382 (E_RNA) where: Base-Base interactions energy: -365.286 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.507 local terms energy: -128.935999 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -610.113752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.113752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.329809 (E_RNA) where: Base-Base interactions energy: -452.996 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.000 local terms energy: -157.333364 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -608.507807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.534226 (E_RNA) where: Base-Base interactions energy: -447.213 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.003 local terms energy: -161.318992 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -597.934436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618038 (E_RNA) where: Base-Base interactions energy: -436.669 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.413 local terms energy: -161.536223 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -51.759 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: 248 Temperature: 1.050000 Total energy: -593.899643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104450 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.004 local terms energy: -162.181965 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -578.616530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824055 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.043 local terms energy: -143.975703 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -571.315526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585926 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.003 local terms energy: -141.438450 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -46.702 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -576.768362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260628 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.315 local terms energy: -148.495278 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.834 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: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -567.568792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.841694 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.001 local terms energy: -150.166455 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -515.357918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.357918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455824 (E_RNA) where: Base-Base interactions energy: -369.167 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.256 local terms energy: -147.032648 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -548.966918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.194630 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.042 local terms energy: -136.755506 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.353 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: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -616.627868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.627868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.941715 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.001 local terms energy: -172.668735 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.693 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -609.663158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.663158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782791 (E_RNA) where: Base-Base interactions energy: -451.927 where: short stacking energy: -174.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.854187 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.255 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -604.148303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327047 (E_RNA) where: Base-Base interactions energy: -446.700 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.001 local terms energy: -157.626013 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.170 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -589.713154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.713154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849788 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.001 local terms energy: -155.464744 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.220 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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -587.542207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.542207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760611 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.156 local terms energy: -162.084207 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.334 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -586.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124464 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.001 local terms energy: -156.271060 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -568.904949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316078 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.001 local terms energy: -145.521138 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -568.913163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161267 (E_RNA) where: Base-Base interactions energy: -419.656 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.239 local terms energy: -149.266671 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -46.585 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -500.161331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.161331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.753995 (E_RNA) where: Base-Base interactions energy: -374.327 where: short stacking energy: -141.087 Base-Backbone interact. energy: 1.519 local terms energy: -128.945849 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -555.074035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431929 (E_RNA) where: Base-Base interactions energy: -409.295 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.001 local terms energy: -146.135787 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -49.168 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -611.060010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.060010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.177025 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -170.547 Base-Backbone interact. energy: 0.808 local terms energy: -167.933167 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -604.780185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154724 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.156 local terms energy: -159.414899 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -602.493519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.493519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747130 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.125 local terms energy: -156.709206 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.906 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: 250 Temperature: 1.050000 Total energy: -582.939356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159412 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.001 local terms energy: -152.174949 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.234 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.163790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.163790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213743 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.002 local terms energy: -152.892500 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.700 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -593.930444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.930444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.080679 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.000 local terms energy: -161.714057 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.965 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -568.744187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156180 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.587 local terms energy: -148.184568 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -49.213 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -572.106312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307310 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.000 local terms energy: -148.956120 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -47.233 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -566.727946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010029 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.239 local terms energy: -148.944724 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.972 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: 250 Temperature: 1.350000 Total energy: -493.285999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.285999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.143025 (E_RNA) where: Base-Base interactions energy: -372.019 where: short stacking energy: -134.980 Base-Backbone interact. energy: 5.913 local terms energy: -128.036366 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -39.039 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -604.794577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.794577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954849 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.001 local terms energy: -161.971905 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -51.700 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: 251 Temperature: 0.950000 Total energy: -604.780066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894194 (E_RNA) where: Base-Base interactions energy: -446.045 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.001 local terms energy: -158.848164 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -605.736941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825591 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.281 local terms energy: -161.477755 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -51.841 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: 251 Temperature: 1.050000 Total energy: -610.452632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.452632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.636387 (E_RNA) where: Base-Base interactions energy: -451.057 where: short stacking energy: -176.582 Base-Backbone interact. energy: -0.003 local terms energy: -159.576599 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.196 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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -572.928840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607007 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.047 local terms energy: -159.474001 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -583.289710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.289710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922272 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.158 local terms energy: -153.638421 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -583.671555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037811 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.001 local terms energy: -151.533670 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.254 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -567.061271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.061271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681058 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.082 local terms energy: -150.937521 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.812 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -553.338735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.338735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.606205 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.001 local terms energy: -145.441923 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -48.953 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -501.111530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.111530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.204005 (E_RNA) where: Base-Base interactions energy: -366.596 where: short stacking energy: -129.659 Base-Backbone interact. energy: -1.070 local terms energy: -135.538052 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.851806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.851806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950834 (E_RNA) where: Base-Base interactions energy: -444.326 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.001 local terms energy: -160.623666 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.236 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -606.407211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.407211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591945 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.013 local terms energy: -163.321883 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -589.117923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.488025 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.280 local terms energy: -162.963102 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -592.356874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521896 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.156 local terms energy: -163.724455 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -593.915922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933678 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.001 local terms energy: -162.730268 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.693 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -582.341353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592898 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.008 local terms energy: -154.533529 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.197 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -563.816007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075544 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.211 local terms energy: -148.897088 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -49.085 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -585.000092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157630 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -168.125 Base-Backbone interact. energy: 0.158 local terms energy: -151.488748 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -544.388819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.388819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171240 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.001 local terms energy: -142.882856 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.995 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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -495.653060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.493245 (E_RNA) where: Base-Base interactions energy: -361.665 where: short stacking energy: -130.340 Base-Backbone interact. energy: -0.637 local terms energy: -134.190919 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.727933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.727933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.806753 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.000 local terms energy: -169.287158 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -611.141016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.141016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.261682 (E_RNA) where: Base-Base interactions energy: -446.621 where: short stacking energy: -177.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.798597 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -599.176704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.176704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270319 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.002 local terms energy: -155.771315 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -593.291411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.291411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468092 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.574 local terms energy: -162.881658 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.099 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -591.980713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.980713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092521 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.002 local terms energy: -156.595073 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.796 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: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -583.062908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.062908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464196 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.001 local terms energy: -152.318360 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.534 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: 253 Temperature: 1.200000 Total energy: -568.939720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982296 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.024 local terms energy: -147.016327 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -564.737307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.171750 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.046 local terms energy: -147.355861 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -566.801112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529090 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.006 local terms energy: -150.450093 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -51.099 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -478.993889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.993889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.757211 (E_RNA) where: Base-Base interactions energy: -357.172 where: short stacking energy: -139.546 Base-Backbone interact. energy: 0.690 local terms energy: -126.275440 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -615.325538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.325538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.458081 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.163 local terms energy: -166.977540 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.501 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: 254 Temperature: 0.950000 Total energy: -600.110388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.110388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.174858 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.001 local terms energy: -158.013923 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -604.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.734653 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.003 local terms energy: -160.200303 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -585.427477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.856684 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.064 local terms energy: -152.420733 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -592.650032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936603 (E_RNA) where: Base-Base interactions energy: -435.488 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.007 local terms energy: -157.440911 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -586.138877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446115 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.279 local terms energy: -154.426705 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -572.201817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777273 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.163 local terms energy: -142.139392 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -566.311862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.311862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.956611 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.006 local terms energy: -143.251359 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -46.825 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -567.794737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932944 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.577 local terms energy: -136.198667 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -48.272 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -495.649912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.649912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.758524 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -139.112 Base-Backbone interact. energy: 0.420 local terms energy: -126.044116 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -609.096764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183303 (E_RNA) where: Base-Base interactions energy: -446.706 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.000 local terms energy: -162.476364 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.216 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -603.508203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.508203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.619159 (E_RNA) where: Base-Base interactions energy: -446.906 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.290 local terms energy: -156.422925 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -597.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.661984 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.007 local terms energy: -158.655412 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -50.531 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -595.759500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943211 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.004 local terms energy: -149.043161 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -590.468245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689895 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.004 local terms energy: -159.057490 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -573.854009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.974798 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.325 local terms energy: -151.683380 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.744 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: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -569.749952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.353742 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.002 local terms energy: -143.411209 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -566.369318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.369318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952578 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.005 local terms energy: -136.234702 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -560.126616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.126616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586806 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.041 local terms energy: -143.430202 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.373 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -488.305214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.614142 (E_RNA) where: Base-Base interactions energy: -376.128 where: short stacking energy: -138.241 Base-Backbone interact. energy: 1.266 local terms energy: -114.752175 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -615.469221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.469221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.638617 (E_RNA) where: Base-Base interactions energy: -450.055 where: short stacking energy: -177.291 Base-Backbone interact. energy: -0.001 local terms energy: -165.583222 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -49.209 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -605.961251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.961251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024578 (E_RNA) where: Base-Base interactions energy: -447.126 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.001 local terms energy: -158.897445 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -598.781117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.781117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.481483 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.002 local terms energy: -167.427969 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.505 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: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.783715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007398 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.008 local terms energy: -158.930287 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -51.523 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: 256 Temperature: 1.100000 Total energy: -586.685480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.024650 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -164.622 Base-Backbone interact. energy: 0.577 local terms energy: -164.863498 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -51.866 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: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -578.272369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548326 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.004 local terms energy: -150.302173 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.675 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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -570.750589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882015 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.239 local terms energy: -143.952710 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -46.844 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -569.176639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.594412 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.280 local terms energy: -149.921916 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -553.619481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.050540 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.004 local terms energy: -125.936581 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -48.509 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -479.655060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.655060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.601527 (E_RNA) where: Base-Base interactions energy: -360.766 where: short stacking energy: -131.729 Base-Backbone interact. energy: 1.774 local terms energy: -121.609814 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -610.386101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.386101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607656 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.001 local terms energy: -173.421084 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -51.967 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -600.544073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.544073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.886039 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.146497 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.359036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429413 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.005 local terms energy: -156.135425 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -592.321029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.546366 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.001 local terms energy: -160.921971 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -581.511629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.511629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.730996 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.007 local terms energy: -161.738698 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.120 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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -589.659700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.750141 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.012 local terms energy: -164.899439 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.032 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -575.262318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.262318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408106 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.003 local terms energy: -144.538010 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -46.174 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -565.335560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.557824 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.221 local terms energy: -143.308980 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.535 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: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -563.432509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760561 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.239 local terms energy: -145.360507 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -484.511564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.511564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404813 (E_RNA) where: Base-Base interactions energy: -370.696 where: short stacking energy: -136.136 Base-Backbone interact. energy: 2.222 local terms energy: -118.930181 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -606.738688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.738688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887944 (E_RNA) where: Base-Base interactions energy: -450.229 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.008 local terms energy: -156.651428 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -608.585068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.585068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.646862 (E_RNA) where: Base-Base interactions energy: -447.043 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.042 local terms energy: -161.561817 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.111 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -600.989757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.291808 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.001 local terms energy: -160.986960 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -589.599801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.599801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677553 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.043 local terms energy: -156.254143 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -49.118 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -577.514823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685516 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.293 local terms energy: -145.395410 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -574.180623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.180623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801693 (E_RNA) where: Base-Base interactions energy: -423.242 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.291 local terms energy: -151.268711 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -571.832565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316884 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.001 local terms energy: -152.728289 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -571.468869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743967 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.280 local terms energy: -146.621029 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -562.052180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.052180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.009466 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.001 local terms energy: -139.905894 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -493.073863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.073863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.206951 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -138.212 Base-Backbone interact. energy: 1.780 local terms energy: -125.522265 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -607.881789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979629 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.123 local terms energy: -163.097280 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -608.415377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.415377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.660307 (E_RNA) where: Base-Base interactions energy: -446.984 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.001 local terms energy: -161.675174 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.248 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: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -598.351884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386887 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.002 local terms energy: -154.732015 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -591.667496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247683 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -160.028965 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -584.951678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101009 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.031 local terms energy: -153.509351 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -48.665 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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -571.366033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694682 (E_RNA) where: Base-Base interactions energy: -425.912 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.793 local terms energy: -144.988867 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -575.462860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.462860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650798 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.003 local terms energy: -156.690161 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -567.554316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.554316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.144222 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.003 local terms energy: -150.112106 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -549.237738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.585800 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.002 local terms energy: -148.738888 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -47.735 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -496.140104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.140104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.783668 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -147.272 Base-Backbone interact. energy: 1.793 local terms energy: -125.719816 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.884982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.884982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223554 (E_RNA) where: Base-Base interactions energy: -443.378 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.001 local terms energy: -167.844571 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -48.749 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -601.730423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019615 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.004 local terms energy: -162.298917 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -52.012 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: 260 Temperature: 1.000000 Total energy: -596.838145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059455 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.000 local terms energy: -161.322331 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -53.272 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -600.102473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.102473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150326 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.001 local terms energy: -157.511896 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -593.395501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.395501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075456 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.122 local terms energy: -161.803987 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -583.920268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.920268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257597 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -158.286983 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -585.520782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.822948 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.000 local terms energy: -152.422924 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -574.917268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443741 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.055 local terms energy: -147.753575 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -497.973857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.973857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535783 (E_RNA) where: Base-Base interactions energy: -355.366 where: short stacking energy: -124.908 Base-Backbone interact. energy: 0.071 local terms energy: -144.239995 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -547.916611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.173013 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.005 local terms energy: -144.215670 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -48.164 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -615.883615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.883615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.214191 (E_RNA) where: Base-Base interactions energy: -454.954 where: short stacking energy: -177.389 Base-Backbone interact. energy: -0.042 local terms energy: -161.219047 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -605.084949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.113957 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.004 local terms energy: -164.449609 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -600.531206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661362 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.002 local terms energy: -157.577185 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.876 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -596.845213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.845213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908802 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.002 local terms energy: -157.988403 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -583.124439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.124439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301203 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.004 local terms energy: -151.647289 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -577.414937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518998 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.004 local terms energy: -152.618509 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -580.241522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931161 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.043 local terms energy: -152.428378 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -564.094264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.094264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.740486 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.011 local terms energy: -148.765715 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -497.969249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.969249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.970389 (E_RNA) where: Base-Base interactions energy: -378.017 where: short stacking energy: -148.065 Base-Backbone interact. energy: 0.330 local terms energy: -123.283000 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -544.060680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.060680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.322313 (E_RNA) where: Base-Base interactions energy: -403.480 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.001 local terms energy: -140.841779 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.464 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -603.892581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947874 (E_RNA) where: Base-Base interactions energy: -453.720 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.001 local terms energy: -150.227501 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -606.337576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.337576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.527693 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.005 local terms energy: -161.939715 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.917 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: 262 Temperature: 1.000000 Total energy: -612.177029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.177029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.963591 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.001 local terms energy: -169.389989 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -52.190 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: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -595.546931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705199 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.042 local terms energy: -154.620966 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.243 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -589.368122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.514881 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.001 local terms energy: -150.169274 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -47.449 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -574.094400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.094400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980365 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.004 local terms energy: -145.283799 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -564.194531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.194531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279648 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.001 local terms energy: -151.076031 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.648 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: 262 Temperature: 1.250000 Total energy: -571.071416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.402617 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.001 local terms energy: -153.851563 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.490 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: 262 Temperature: 1.300000 Total energy: -546.503544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639232 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.006 local terms energy: -133.119991 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -44.609 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: 262 Temperature: 1.350000 Total energy: -487.683044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.683044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.643947 (E_RNA) where: Base-Base interactions energy: -355.419 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.647 local terms energy: -133.578131 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -608.040315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.040315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.465998 (E_RNA) where: Base-Base interactions energy: -443.885 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.041 local terms energy: -164.539609 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -606.806498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.888049 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.002 local terms energy: -165.633375 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -597.722831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885557 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.001 local terms energy: -156.656800 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -47.743 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -579.276696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809747 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.001 local terms energy: -152.993479 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -588.099455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640479 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.021 local terms energy: -159.989413 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -52.899 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -569.100124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434174 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.264 local terms energy: -158.462262 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.533 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: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -560.733283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.733283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.624464 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.001 local terms energy: -153.316394 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -50.404 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -542.194837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.194837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.852587 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.429 local terms energy: -132.678592 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -553.720680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402660 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.150 local terms energy: -143.268289 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -482.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.729040 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -131.363 Base-Backbone interact. energy: 0.551 local terms energy: -129.928792 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.554417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.554417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610875 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.002 local terms energy: -164.565540 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -609.159698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.159698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.267810 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.004 local terms energy: -168.191871 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -51.079 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.645115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308625 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.245 local terms energy: -162.421814 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -590.396060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.396060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843685 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.002 local terms energy: -159.097623 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -589.879706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.879706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076530 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.241 local terms energy: -154.324926 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.249 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -576.663033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968917 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.004 local terms energy: -152.933859 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.365 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: 264 Temperature: 1.200000 Total energy: -557.894874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.894874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117864 (E_RNA) where: Base-Base interactions energy: -414.922 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.042 local terms energy: -143.153571 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.430 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: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -563.732353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983099 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.410 local terms energy: -138.062362 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -48.360 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -536.582771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.582771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.073148 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.037 local terms energy: -135.623578 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -480.434313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.434313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.338416 (E_RNA) where: Base-Base interactions energy: -356.493 where: short stacking energy: -138.665 Base-Backbone interact. energy: 2.376 local terms energy: -129.220783 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -614.272216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.272216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.402442 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -175.183 Base-Backbone interact. energy: -0.001 local terms energy: -168.951131 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -613.145209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.145209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.535041 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.001 local terms energy: -174.442080 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -591.846795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980095 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.001 local terms energy: -164.763410 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.710 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -587.080340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.080340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254185 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.046 local terms energy: -161.044101 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -582.817153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189258 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.575 local terms energy: -147.544802 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.446 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: 265 Temperature: 1.150000 Total energy: -568.636599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.636599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815533 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.005 local terms energy: -143.927020 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -569.180696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.304102 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.037 local terms energy: -155.334356 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -563.882325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.063553 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -157.631 Base-Backbone interact. energy: 0.029 local terms energy: -143.968392 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.095 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -536.140618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.140618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216245 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -154.786 Base-Backbone interact. energy: 0.424 local terms energy: -136.066847 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 1.076 (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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -464.025495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.025495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.588120 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.122 local terms energy: -109.329453 where: bonds (distance) C4'-P energy: -7.532 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -611.197779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.197779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.278089 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.122 local terms energy: -166.055876 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -606.076112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293494 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.002 local terms energy: -165.145246 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.134 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.536242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613569 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.009 local terms energy: -156.778081 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -588.305872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.305872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578792 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.002 local terms energy: -153.861617 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -581.545919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.872118 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -151.733500 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.670 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -569.627147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.627147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671438 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.043 local terms energy: -143.319015 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -570.515900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877809 (E_RNA) where: Base-Base interactions energy: -427.524 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.043 local terms energy: -143.311161 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.924 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -562.395138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.395138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.734472 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.020 local terms energy: -151.344197 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -48.974 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: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -544.460932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.460932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.830885 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.195 local terms energy: -136.296466 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -456.313982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.313982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.958097 (E_RNA) where: Base-Base interactions energy: -339.968 where: short stacking energy: -130.327 Base-Backbone interact. energy: 0.824 local terms energy: -119.814387 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -612.031757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.031757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.010012 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -173.493 Base-Backbone interact. energy: -0.001 local terms energy: -167.498400 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -615.430516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.430516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.560755 (E_RNA) where: Base-Base interactions energy: -448.119 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.002 local terms energy: -167.439816 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -608.855579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.855579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042106 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.001 local terms energy: -168.726894 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -51.751 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -590.155885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439155 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.156 local terms energy: -164.489338 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -583.697800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969427 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.002 local terms energy: -156.402875 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.564 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -577.737463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.279453 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.041 local terms energy: -146.666782 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.045 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -572.603545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.603545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831989 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.045 local terms energy: -150.340536 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.759 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: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -572.515551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.515551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878521 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.156 local terms energy: -143.985055 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -49.259 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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -541.791179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.791179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.722423 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.136 local terms energy: -135.154862 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -438.990497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.990497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.860902 (E_RNA) where: Base-Base interactions energy: -322.322 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.444 local terms energy: -121.094863 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -616.196750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.196750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297361 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.002 local terms energy: -170.083802 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -605.926305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.926305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124938 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.987 local terms energy: -164.008029 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -599.691660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248381 (E_RNA) where: Base-Base interactions energy: -448.699 where: short stacking energy: -177.474 Base-Backbone interact. energy: -0.001 local terms energy: -151.548426 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -589.169116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.169116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404185 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.041 local terms energy: -152.714821 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -47.488 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: 268 Temperature: 1.100000 Total energy: -583.879175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.258444 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.128 local terms energy: -148.912434 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.474 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -573.065720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438409 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.065 local terms energy: -151.709493 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -47.032 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -566.929823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.169600 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.001 local terms energy: -139.934001 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -47.460 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -573.550922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871249 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.007 local terms energy: -157.183066 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.469 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: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -563.184851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.184851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414778 (E_RNA) where: Base-Base interactions energy: -412.109 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.001 local terms energy: -151.318720 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -479.695171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.695171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.543868 (E_RNA) where: Base-Base interactions energy: -371.817 where: short stacking energy: -133.757 Base-Backbone interact. energy: 0.290 local terms energy: -109.017505 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -613.150618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.150618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.412903 (E_RNA) where: Base-Base interactions energy: -446.437 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.002 local terms energy: -166.974604 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -617.286681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.286681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.457547 (E_RNA) where: Base-Base interactions energy: -450.850 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.001 local terms energy: -166.606849 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -47.243 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -600.921954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.921954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.174845 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.003 local terms energy: -161.512815 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.446535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.446535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848575 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.002 local terms energy: -159.172462 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.761 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -586.067637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.067637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392559 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.003 local terms energy: -159.340274 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -582.536756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.536756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.114840 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.016 local terms energy: -157.865052 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -578.441411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.441411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.501960 (E_RNA) where: Base-Base interactions energy: -422.042 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.593 local terms energy: -155.867122 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.122 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -558.557300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160147 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.370 local terms energy: -140.459088 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -562.071221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512621 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.001 local terms energy: -140.854594 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -51.839 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -504.445185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.445185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.354601 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.006 local terms energy: -128.753432 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.440640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.440640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.489431 (E_RNA) where: Base-Base interactions energy: -448.135 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.041 local terms energy: -162.312891 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.757 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -607.072987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.072987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.204776 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.211 local terms energy: -168.573043 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.387 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -597.923580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.923580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.964604 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.000 local terms energy: -158.339584 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.017 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -599.053270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.053270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468249 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.002 local terms energy: -160.591175 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -587.302385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.302385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520927 (E_RNA) where: Base-Base interactions energy: -437.806 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.008 local terms energy: -149.707623 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -46.479 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -575.764603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938307 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.001 local terms energy: -147.392834 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -575.098060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201559 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.193 local terms energy: -155.284068 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.728 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -566.894836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151364 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.001 local terms energy: -146.695698 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -572.148794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.148794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456411 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.007 local terms energy: -159.329693 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.634 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: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -484.428152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.428152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.061960 (E_RNA) where: Base-Base interactions energy: -358.394 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.152 local terms energy: -128.516145 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -40.492 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -609.724287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.724287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.770969 (E_RNA) where: Base-Base interactions energy: -446.422 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.001 local terms energy: -163.347843 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.643612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.144749 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.002 local terms energy: -154.776954 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -606.426693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.514808 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.043 local terms energy: -168.852355 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.719 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.112098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.112098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.336772 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.123 local terms energy: -159.222223 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -576.442923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832081 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.054 local terms energy: -156.593050 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -46.164 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -571.360467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573992 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -142.567676 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.522 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: 271 Temperature: 1.200000 Total energy: -581.136845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383541 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.002 local terms energy: -155.131215 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.685 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: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -570.889373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.889373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.430267 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.005 local terms energy: -158.326871 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.902 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -555.533156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.223276 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.031 local terms energy: -135.983556 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -48.406 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: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -498.729485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.882980 (E_RNA) where: Base-Base interactions energy: -368.750 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.013 local terms energy: -131.119896 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -39.381 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -604.961057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.000819 (E_RNA) where: Base-Base interactions energy: -443.337 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.004 local terms energy: -161.659920 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -604.483295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.483295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.766175 (E_RNA) where: Base-Base interactions energy: -442.955 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.123 local terms energy: -161.688433 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -597.807183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128214 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.001 local terms energy: -151.700144 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.511 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -589.012767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297444 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.003 local terms energy: -152.089017 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -51.318 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -583.225182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.225182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883030 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.000 local terms energy: -155.654188 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -560.939720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.939720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118323 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.025 local terms energy: -144.768812 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -566.421913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498910 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.001 local terms energy: -139.173144 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -47.187 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -563.670709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019228 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.008 local terms energy: -144.694054 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.072 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -542.073968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.073968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874563 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.294 local terms energy: -130.615113 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -497.954787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.954787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.854854 (E_RNA) where: Base-Base interactions energy: -376.714 where: short stacking energy: -141.910 Base-Backbone interact. energy: 0.409 local terms energy: -122.550116 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -609.392561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.392561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.727656 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -174.675 Base-Backbone interact. energy: -0.002 local terms energy: -168.070140 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.035510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.035510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.237769 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.000 local terms energy: -165.308893 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.421 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -586.856776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.856776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140121 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.000 local terms energy: -157.547640 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.466 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -602.411592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702553 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.004 local terms energy: -165.639995 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.264 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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -576.302120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689804 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.004 local terms energy: -143.050519 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -580.864612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134665 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.157 local terms energy: -151.794237 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.944 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -546.950950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.950950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.459169 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.043 local terms energy: -137.418353 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -46.342 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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -562.529273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.529273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906510 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.001 local terms energy: -144.677250 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -47.453 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: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -569.013119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.013119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216889 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.009 local terms energy: -154.404573 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -46.353 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -529.213196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.213196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.617272 (E_RNA) where: Base-Base interactions energy: -399.737 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.085 local terms energy: -129.794884 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -40.312 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -607.323910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.547069 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.296 local terms energy: -165.001126 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.294 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: 274 Temperature: 0.950000 Total energy: -605.980194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.298133 (E_RNA) where: Base-Base interactions energy: -448.940 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.007 local terms energy: -158.420280 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.318 (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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -599.680596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.730830 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.030 local terms energy: -162.431968 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -594.393694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.712774 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.010 local terms energy: -161.070927 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -581.668164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.835079 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.287 local terms energy: -159.899515 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -574.272100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.272100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577204 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -167.182 Base-Backbone interact. energy: 0.535 local terms energy: -140.882849 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -566.004284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.004284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363980 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.037 local terms energy: -140.566966 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -555.570129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.570129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815888 (E_RNA) where: Base-Base interactions energy: -414.852 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.303 local terms energy: -140.660884 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -557.520101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.520101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.842124 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.048 local terms energy: -135.455644 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -47.685 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -522.217336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354688 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -141.731 Base-Backbone interact. energy: 1.555 local terms energy: -138.190098 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -612.520510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.520510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.570338 (E_RNA) where: Base-Base interactions energy: -451.966 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.001 local terms energy: -160.602912 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -46.627 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -600.745722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001971 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.615 local terms energy: -160.523025 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -603.494084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.494084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.835511 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.044 local terms energy: -165.198048 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -589.439814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942451 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.002 local terms energy: -159.528258 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -596.902777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163592 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.002 local terms energy: -157.147753 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.433 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: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -570.225891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643461 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.002 local terms energy: -150.002398 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -570.154423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653197 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.001 local terms energy: -146.971179 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -553.945260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.945260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107837 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.158 local terms energy: -128.416062 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -46.691 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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -537.506420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.506420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.832040 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.269 local terms energy: -139.129835 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -521.959454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.959454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315421 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -146.081 Base-Backbone interact. energy: 2.995 local terms energy: -129.660797 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -40.526 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -607.317680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521688 (E_RNA) where: Base-Base interactions energy: -447.493 where: short stacking energy: -177.897 Base-Backbone interact. energy: -0.164 local terms energy: -159.864836 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.497 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: 276 Temperature: 0.950000 Total energy: -603.075948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.385143 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.002 local terms energy: -165.629949 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -602.216223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959571 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.219 local terms energy: -165.856337 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -585.998054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.344100 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.016 local terms energy: -158.792120 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -590.735752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.735752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.361882 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.001 local terms energy: -155.831777 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -576.355489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.355489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.692984 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.008 local terms energy: -158.929890 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -571.730605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.940749 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.001 local terms energy: -145.618195 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -572.480674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804761 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.002 local terms energy: -152.632234 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -540.227237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.227237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556713 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.202 local terms energy: -140.659901 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -50.038 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -524.099454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.099454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.705513 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.018 local terms energy: -128.836749 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -40.129 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: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.313252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.313252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851970 (E_RNA) where: Base-Base interactions energy: -444.511 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.139 local terms energy: -164.202195 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -609.596340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734143 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.001 local terms energy: -173.884896 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -599.223520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.223520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693025 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.001 local terms energy: -167.275591 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.072 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -586.014783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.014783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.398066 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.001 local terms energy: -153.560746 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -580.161410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.575866 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.005 local terms energy: -151.752626 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -575.722258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263757 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.001 local terms energy: -145.837454 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -572.609933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.868931 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.001 local terms energy: -150.828214 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -47.923 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: 277 Temperature: 1.250000 Total energy: -555.251040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406594 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.158 local terms energy: -141.405176 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -48.237 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -562.404526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.404526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.797805 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.003 local terms energy: -135.314475 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -46.718 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -514.860515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.606334 (E_RNA) where: Base-Base interactions energy: -371.395 where: short stacking energy: -135.431 Base-Backbone interact. energy: -0.407 local terms energy: -145.803909 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.657731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.102631 (E_RNA) where: Base-Base interactions energy: -445.300 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.041 local terms energy: -166.761052 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -50.588 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -607.670185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.782236 (E_RNA) where: Base-Base interactions energy: -447.998 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.001 local terms energy: -159.782727 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.677 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -600.210903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.210903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.548015 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.001 local terms energy: -168.581708 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -601.725029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999259 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.001 local terms energy: -162.062879 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -52.033 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -586.621003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976585 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.295 local terms energy: -163.488555 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.652 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: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -574.624730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159625 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -163.150 Base-Backbone interact. energy: 1.220 local terms energy: -151.623190 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -565.410494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875571 (E_RNA) where: Base-Base interactions energy: -411.308 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.123 local terms energy: -154.445051 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.513 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -562.785335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.785335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.966979 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.045 local terms energy: -144.775784 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.859 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: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -553.262786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.886222 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.002 local terms energy: -138.665346 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -521.903457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.551503 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.915 local terms energy: -124.247100 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -614.808925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.808925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.073784 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.000 local terms energy: -173.702025 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -51.335 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -607.572113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.572113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.623339 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -177.482 Base-Backbone interact. energy: -0.002 local terms energy: -156.043643 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.557 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: 279 Temperature: 1.000000 Total energy: -602.225235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.414907 (E_RNA) where: Base-Base interactions energy: -448.750 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.001 local terms energy: -153.664218 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -592.172453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548567 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.003 local terms energy: -157.995983 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.282 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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -576.036642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351192 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.044 local terms energy: -160.051565 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -51.337 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: 279 Temperature: 1.150000 Total energy: -564.906242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109087 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.156 local terms energy: -139.594208 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -567.351827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.128629 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.244 local terms energy: -150.476238 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -564.689821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024914 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.008 local terms energy: -149.787627 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -49.699 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -554.491736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.491736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.190551 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.056 local terms energy: -143.240543 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -49.476 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -522.101434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.101434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.470691 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -146.677 Base-Backbone interact. energy: 2.025 local terms energy: -129.827911 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.269 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: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -610.616829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942673 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.290 local terms energy: -165.901618 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -609.028524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.028524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.191642 (E_RNA) where: Base-Base interactions energy: -445.543 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.000 local terms energy: -163.648492 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -607.955329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.955329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.207249 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.004 local terms energy: -165.121668 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -589.969748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.969748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215119 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.001 local terms energy: -156.647193 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -584.939377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437721 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.001 local terms energy: -149.900091 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -563.284835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564738 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.170 local terms energy: -134.919732 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -44.297 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -569.338821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.338821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729730 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.002 local terms energy: -155.669251 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -559.947114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665893 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.157 local terms energy: -145.695518 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -49.678 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -535.026486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.292094 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -151.365 Base-Backbone interact. energy: -1.472 local terms energy: -133.836041 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -38.577 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -527.887522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.887522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421132 (E_RNA) where: Base-Base interactions energy: -402.297 where: short stacking energy: -149.221 Base-Backbone interact. energy: -0.004 local terms energy: -126.119841 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -46.097 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: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -608.213959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.213959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.346379 (E_RNA) where: Base-Base interactions energy: -449.935 where: short stacking energy: -175.375 Base-Backbone interact. energy: -0.239 local terms energy: -158.171736 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -603.949571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.325043 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.002 local terms energy: -165.487132 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -602.596333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.877684 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.000 local terms energy: -166.493234 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -588.245365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471807 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -150.297829 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -48.275 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: 281 Temperature: 1.100000 Total energy: -602.185438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.185438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404767 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.001 local terms energy: -156.808450 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -48.770 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: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -567.769667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.769667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140544 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.055 local terms energy: -144.109640 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -564.381695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.381695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.624900 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.607 local terms energy: -148.934845 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.089 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -569.074962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.074962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527024 (E_RNA) where: Base-Base interactions energy: -420.294 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.004 local terms energy: -149.228809 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -46.436 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -539.975001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.393714 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.061 local terms energy: -138.912887 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -532.733443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.805724 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.024 local terms energy: -136.230694 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -45.157 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.124377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.555968 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.011 local terms energy: -166.713905 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -608.410903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.661523 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.001 local terms energy: -164.669277 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -51.425 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -604.160688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.160688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.481802 (E_RNA) where: Base-Base interactions energy: -438.393 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.410 local terms energy: -165.678633 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.293 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: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -595.864549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900458 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.003 local terms energy: -158.405293 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.415 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -584.255471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.255471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572475 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.282 local terms energy: -145.549533 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -570.605227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.139437 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.009 local terms energy: -156.508056 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -570.049310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.049310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315893 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.002 local terms energy: -149.131309 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -42.390 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -565.887453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.171538 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.010 local terms energy: -145.131410 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.301 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: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -528.620701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.620701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.006132 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.015 local terms energy: -136.855600 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -45.367 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -516.121830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.862778 (E_RNA) where: Base-Base interactions energy: -383.189 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.106 local terms energy: -133.567705 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.950133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.950133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.089886 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.009 local terms energy: -164.105865 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.645944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811875 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.002 local terms energy: -155.620395 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -608.315720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459015 (E_RNA) where: Base-Base interactions energy: -441.663 where: short stacking energy: -175.607 Base-Backbone interact. energy: -0.156 local terms energy: -166.639963 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -590.560209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912500 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.568 local terms energy: -155.214916 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -582.044338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501432 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.020 local terms energy: -155.281718 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -591.826054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951027 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.000 local terms energy: -156.043578 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -564.093045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542405 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.003 local terms energy: -139.059286 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -47.483 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: 283 Temperature: 1.250000 Total energy: -537.817229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.817229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049973 (E_RNA) where: Base-Base interactions energy: -400.531 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.062 local terms energy: -137.456926 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -567.029307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.705403 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.002 local terms energy: -151.325093 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -532.870908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.870908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.136732 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.257 local terms energy: -143.215727 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -612.707448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.707448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.867092 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.002 local terms energy: -168.504111 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -600.901483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.901483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.050837 (E_RNA) where: Base-Base interactions energy: -443.341 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.001 local terms energy: -157.708423 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.907 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -606.823892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.823892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.974463 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.000 local terms energy: -168.983926 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -595.495321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.495321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.901546 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.014 local terms energy: -165.128828 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -584.736369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.736369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145070 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.001 local terms energy: -152.516942 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -573.560578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.560578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984880 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.000 local terms energy: -143.235523 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -51.089 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: 284 Temperature: 1.200000 Total energy: -559.866712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.866712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.470178 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.000 local terms energy: -145.931986 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -561.643868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.966293 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -135.666804 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -47.753 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: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -559.072147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.612698 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.001 local terms energy: -141.522789 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -47.162 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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -535.780819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.780819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718146 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.063 local terms energy: -138.773645 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -46.168 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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -613.533951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.533951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.833525 (E_RNA) where: Base-Base interactions energy: -457.387 where: short stacking energy: -177.865 Base-Backbone interact. energy: -0.001 local terms energy: -156.444996 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.831 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -606.089456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.511264 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.042 local terms energy: -171.347781 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -586.309316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942411 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.001 local terms energy: -154.298490 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -593.011904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.011904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169584 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.282 local terms energy: -158.734355 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -50.946 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -587.073911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673318 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.001 local terms energy: -155.052973 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -582.034511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521617 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.002 local terms energy: -165.496004 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -50.823 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -573.282285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.282285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548727 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.290 local terms energy: -160.592199 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.578 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -572.446684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.446684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930533 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.001 local terms energy: -153.643555 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.867 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -563.085874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.396787 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.243 local terms energy: -138.378165 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -50.089 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -540.955560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.374445 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.307 local terms energy: -141.146923 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -44.496 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -619.387384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.387384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.528172 (E_RNA) where: Base-Base interactions energy: -451.874 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.241 local terms energy: -167.413469 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -605.226274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.226274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541226 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -167.778020 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -603.365389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493392 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.001 local terms energy: -162.785451 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -587.974774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207256 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.002 local terms energy: -150.926037 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.647 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -589.959052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.959052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080546 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.001 local terms energy: -160.081796 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.118 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: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -582.338706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.478813 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.094 local terms energy: -152.823162 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.225 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -578.806906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470774 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.299 local terms energy: -156.123553 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.565 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: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -576.151588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.445765 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.005 local terms energy: -140.126577 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -538.826153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.826153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.706406 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.006 local terms energy: -134.597202 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -546.718927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.129495 (E_RNA) where: Base-Base interactions energy: -405.773 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.167 local terms energy: -141.189193 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -610.408588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.427388 (E_RNA) where: Base-Base interactions energy: -445.547 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.124 local terms energy: -164.756808 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.822 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: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.628908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.628908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791074 (E_RNA) where: Base-Base interactions energy: -449.850 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.043 local terms energy: -152.897891 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.000 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: 287 Temperature: 1.000000 Total energy: -592.646592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664283 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.006 local terms energy: -158.929215 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -592.356830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938466 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.004 local terms energy: -161.800751 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.518 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: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -589.091699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269729 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.001 local terms energy: -149.459214 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.666 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -577.785006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.785006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504994 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.004 local terms energy: -153.118355 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -577.462333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803456 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.292 local terms energy: -150.355281 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -50.658 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -567.023494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440153 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.015 local terms energy: -146.688287 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -553.719342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.071028 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.017 local terms energy: -146.311068 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -49.024 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -539.505585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.505585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.611446 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.291 local terms energy: -121.686014 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -48.689 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -616.035919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.035919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.283817 (E_RNA) where: Base-Base interactions energy: -451.351 where: short stacking energy: -178.205 Base-Backbone interact. energy: -0.009 local terms energy: -164.923973 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -51.362 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -598.649220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.200379 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.001 local terms energy: -162.810127 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -597.591117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.591117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.127278 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.001 local terms energy: -156.509599 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -590.173333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.173333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429849 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.211 local terms energy: -158.225120 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -587.863328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.863328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035169 (E_RNA) where: Base-Base interactions energy: -429.907 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.001 local terms energy: -158.127993 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -52.673 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -576.610327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008451 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.129 local terms energy: -151.237075 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -575.731381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193461 (E_RNA) where: Base-Base interactions energy: -420.476 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.290 local terms energy: -155.427571 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.149 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: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -562.076318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286625 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.003 local terms energy: -140.371154 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -49.248 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -553.832039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.832039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432390 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.199 local terms energy: -143.524022 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -551.486388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149890 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.013 local terms energy: -147.416995 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -624.120601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.120601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.395136 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.002 local terms energy: -176.143337 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -607.659587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.659587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977133 (E_RNA) where: Base-Base interactions energy: -445.540 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.130 local terms energy: -162.306931 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -596.101872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.101872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202900 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.122 local terms energy: -161.753520 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -596.621557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760248 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.244 local terms energy: -161.709197 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -51.870 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -586.847956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084715 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.180 local terms energy: -158.788038 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -584.863331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.863331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.163942 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.004 local terms energy: -145.805789 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -567.906310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.906310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213014 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.199 local terms energy: -149.175150 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -49.870 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -563.583416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.583416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.677754 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.129 local terms energy: -154.881510 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -48.403 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -550.574727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972943 (E_RNA) where: Base-Base interactions energy: -411.608 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.001 local terms energy: -139.828908 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -542.149304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.389894 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.022 local terms energy: -135.818205 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -609.116216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.116216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.368904 (E_RNA) where: Base-Base interactions energy: -446.325 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.002 local terms energy: -163.041983 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.218 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -606.137196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.137196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.259968 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.001 local terms energy: -163.833141 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -598.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533842 (E_RNA) where: Base-Base interactions energy: -448.138 where: short stacking energy: -176.231 Base-Backbone interact. energy: -0.411 local terms energy: -149.984517 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -595.171812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529138 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -160.332546 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -590.235706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.235706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.441939 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.002 local terms energy: -161.897896 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -52.556 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: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -589.320259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851799 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.000 local terms energy: -172.014917 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -50.743 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: 290 Temperature: 1.200000 Total energy: -571.336463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.336463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585604 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.000 local terms energy: -149.165785 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.249 (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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -556.532824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.532824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857565 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.239 local terms energy: -148.185031 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.179 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -562.424337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.424337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606750 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.001 local terms energy: -140.895964 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.889 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -545.910284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.910284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.444051 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.003 local terms energy: -140.001331 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -609.354234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.509388 (E_RNA) where: Base-Base interactions energy: -447.639 where: short stacking energy: -176.727 Base-Backbone interact. energy: -0.012 local terms energy: -161.858566 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -605.408429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.408429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.655468 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.044 local terms energy: -170.182877 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -595.017688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.075139 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.042 local terms energy: -157.176627 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.378 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -603.706277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861674 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.001 local terms energy: -156.823865 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.772 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -586.275416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169484 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -157.981577 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -584.277714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.643573 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.486 local terms energy: -148.920821 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.348 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -570.078081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460310 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.004 local terms energy: -140.249034 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.138 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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -559.516816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.812775 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.002 local terms energy: -142.801597 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.296 (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: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -560.151541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.151541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.336188 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.004 local terms energy: -130.084534 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -549.694948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.694948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892087 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.001 local terms energy: -144.413019 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -614.241469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.241469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.293843 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.002 local terms energy: -171.214494 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -52.693 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.511194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.584294 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.060 local terms energy: -152.443026 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -605.059710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.190724 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.191 local terms energy: -164.759235 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.349 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -586.062021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.568442 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.002 local terms energy: -153.119559 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -585.648635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749746 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.005 local terms energy: -158.464493 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -50.034 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -570.120318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.205793 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.045 local terms energy: -138.607030 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.062 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -577.712010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.712010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.822038 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.003 local terms energy: -146.126512 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -548.940308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.940308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.227688 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.001 local terms energy: -134.534908 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -553.740940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.206098 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.001 local terms energy: -125.788576 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -48.078 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: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -521.089690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.089690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.548192 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.012 local terms energy: -119.863504 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -612.172519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.172519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.393211 (E_RNA) where: Base-Base interactions energy: -447.544 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.002 local terms energy: -164.847149 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -604.165527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.165527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263986 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.000 local terms energy: -171.475914 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -596.313456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.313456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560664 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.294 local terms energy: -156.188318 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -582.220428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750950 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.000 local terms energy: -151.489828 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -589.385358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538986 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.045 local terms energy: -162.161276 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -565.842218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.842218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946209 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.005 local terms energy: -144.489389 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -572.428371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.428371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.699261 (E_RNA) where: Base-Base interactions energy: -420.919 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.042 local terms energy: -151.737517 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -49.105 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -561.983621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.200871 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.002 local terms energy: -147.553242 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -47.100 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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -545.230644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.230644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.475709 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.001 local terms energy: -126.788961 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -44.941 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -509.063088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.063088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.366948 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.037 local terms energy: -119.976159 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -616.818114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.818114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.910066 (E_RNA) where: Base-Base interactions energy: -451.662 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.290 local terms energy: -164.958370 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -610.522295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.522295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.682791 (E_RNA) where: Base-Base interactions energy: -446.709 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -163.972980 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -596.578323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.578323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.733121 (E_RNA) where: Base-Base interactions energy: -433.778 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.009 local terms energy: -162.946454 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -587.360240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628175 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.611 local terms energy: -150.212817 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.121 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -570.884426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254767 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.631 local terms energy: -142.992711 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -573.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.723267 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.051 local terms energy: -148.011947 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -45.661 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: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -572.770559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266382 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.012 local terms energy: -150.581588 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -562.536072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.536072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.923996 (E_RNA) where: Base-Base interactions energy: -415.514 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.003 local terms energy: -147.541501 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -556.014696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.014696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913786 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.028 local terms energy: -136.269148 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -49.483 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -512.947654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.947654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.474789 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.041 local terms energy: -120.467977 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -607.607116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797039 (E_RNA) where: Base-Base interactions energy: -452.910 where: short stacking energy: -177.504 Base-Backbone interact. energy: -0.048 local terms energy: -154.839560 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -617.366442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.366442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.693479 (E_RNA) where: Base-Base interactions energy: -450.548 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.000 local terms energy: -167.145238 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -594.159760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322366 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.004 local terms energy: -154.080544 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.351 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: 295 Temperature: 1.050000 Total energy: -590.468198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.148981 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.029 local terms energy: -163.175567 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -572.325014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553495 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.002 local terms energy: -155.272177 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.410 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -578.857815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932694 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.158 local terms energy: -157.587325 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.524 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: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -577.990364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.180105 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.130 local terms energy: -152.217128 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.579 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -568.457698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.182698 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.041 local terms energy: -148.152828 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.349 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: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -554.082455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.082455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322826 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.284 local terms energy: -138.582922 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -50.637 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: 295 Temperature: 1.350000 Total energy: -517.083776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.174058 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -143.575 Base-Backbone interact. energy: 1.163 local terms energy: -135.538154 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -44.182 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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -613.026789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.026789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.595234 (E_RNA) where: Base-Base interactions energy: -445.905 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.476 local terms energy: -167.213736 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -602.933457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.933457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.117481 (E_RNA) where: Base-Base interactions energy: -447.257 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.239 local terms energy: -155.621836 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -603.644524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.644524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932946 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.001 local terms energy: -160.933893 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.398 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -586.630348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.630348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061429 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.005 local terms energy: -154.520362 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -577.879691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.164736 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.001 local terms energy: -147.178976 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.025 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -562.332181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673079 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.012 local terms energy: -145.451846 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -569.083621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.511242 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.001 local terms energy: -146.620208 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -569.266829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.561147 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.636 local terms energy: -147.704104 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -527.595257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.595257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.893943 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.022 local terms energy: -124.849166 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -37.708 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: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -550.446759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.446759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.992530 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.000 local terms energy: -138.809674 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -49.999 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.652801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.652801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.790548 (E_RNA) where: Base-Base interactions energy: -446.171 where: short stacking energy: -174.974 Base-Backbone interact. energy: -0.001 local terms energy: -164.618989 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.494 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -610.872028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.872028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.081005 (E_RNA) where: Base-Base interactions energy: -448.332 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.004 local terms energy: -162.745908 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -597.426226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.575308 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -164.604 Base-Backbone interact. energy: 0.056 local terms energy: -160.528839 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.498029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593070 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -166.541 Base-Backbone interact. energy: 0.305 local terms energy: -153.970804 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -583.280459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.280459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.609005 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.001 local terms energy: -154.697447 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -47.994 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -573.724476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481258 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.001 local terms energy: -141.750548 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -562.551135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.551135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.216917 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.211 local terms energy: -150.418829 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -566.088014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.088014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293381 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.002 local terms energy: -148.303256 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -518.142485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.142485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.140535 (E_RNA) where: Base-Base interactions energy: -394.624 where: short stacking energy: -150.709 Base-Backbone interact. energy: 0.587 local terms energy: -125.299240 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -545.791460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.791460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.206177 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.132 local terms energy: -130.015502 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -45.499 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -619.546719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.546719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.907547 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -175.779 Base-Backbone interact. energy: -0.000 local terms energy: -172.543228 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -606.394370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.394370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748365 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.158 local terms energy: -170.933826 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -594.966109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.243742 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.003 local terms energy: -162.117297 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.728831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.728831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.256440 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.054 local terms energy: -153.120208 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.217 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -576.692731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.692731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341119 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.363 local terms energy: -148.680880 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.046 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -570.380791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.380791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.774554 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.130 local terms energy: -152.802573 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -569.574983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866365 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.002 local terms energy: -148.550549 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -572.736153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039301 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.007 local terms energy: -148.335369 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -569.698623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900566 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.575 local terms energy: -148.700391 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.606 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -517.621040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.621040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.868269 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.025 local terms energy: -122.258159 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -39.868 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: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -612.444621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.444621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.903005 (E_RNA) where: Base-Base interactions energy: -447.001 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.043 local terms energy: -165.859503 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.901 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -604.140730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308270 (E_RNA) where: Base-Base interactions energy: -443.142 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.001 local terms energy: -161.165623 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -50.448 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -602.592003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952020 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.575 local terms energy: -164.692626 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -591.504634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.504634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.670264 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.001 local terms energy: -149.340263 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.829 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: 299 Temperature: 1.100000 Total energy: -577.817288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.817288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007292 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -151.248891 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -49.906 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: 299 Temperature: 1.150000 Total energy: -578.505587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991355 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.002 local terms energy: -153.482550 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -579.544242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.876047 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.019 local terms energy: -151.911721 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -556.258848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.258848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298152 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.014 local terms energy: -142.817632 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -561.537364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990932 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.541 local terms energy: -130.851835 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -499.964774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.964774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.156580 (E_RNA) where: Base-Base interactions energy: -384.916 where: short stacking energy: -142.551 Base-Backbone interact. energy: 0.726 local terms energy: -117.699899 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -608.492959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.536566 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.005 local terms energy: -167.844542 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -53.087 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -601.890988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.253251 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.001 local terms energy: -161.058294 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.888 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -597.817413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.817413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988650 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.426 local terms energy: -167.530235 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -601.686000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013937 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.023 local terms energy: -167.714502 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.276 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -578.104513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.104513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390385 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.001 local terms energy: -158.992230 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -572.197462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.197462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557744 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.002 local terms energy: -148.319142 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -47.956 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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -563.168325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.168325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.256065 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.005 local terms energy: -143.469386 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -565.337118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.568658 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.004 local terms energy: -142.356984 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -548.846243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.846243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.065186 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.125 local terms energy: -134.424526 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -47.432 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: 300 Temperature: 1.350000 Total energy: -497.451185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.451185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.347595 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -133.946 Base-Backbone interact. energy: 0.622 local terms energy: -118.165191 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -614.138305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.138305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.229548 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -169.985728 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -52.692 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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -595.263046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378044 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.004 local terms energy: -162.729475 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -599.192721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537603 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.043 local terms energy: -164.264112 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -589.434117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.894349 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.001 local terms energy: -154.988482 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -578.400829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578146 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.211 local terms energy: -153.323470 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -576.776737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776942 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.005 local terms energy: -147.379180 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -570.631926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.922463 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.007 local terms energy: -151.818804 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -576.018264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.367551 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.588 local terms energy: -156.721147 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.349 (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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -556.237664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.237664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901355 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.029 local terms energy: -146.699334 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -489.806025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.806025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.657891 (E_RNA) where: Base-Base interactions energy: -368.658 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.004 local terms energy: -122.604270 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -611.180016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.180016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.287021 (E_RNA) where: Base-Base interactions energy: -442.935 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.013 local terms energy: -168.338884 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -611.421636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.421636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.559499 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.002 local terms energy: -162.557589 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -608.391283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.391283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.629034 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.022 local terms energy: -169.478239 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.587 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -596.649081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.649081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979084 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.000 local terms energy: -162.800475 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -579.479853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.786726 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.160 local terms energy: -151.591539 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.828 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -585.566399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.020872 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.293 local terms energy: -155.138846 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.057 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -576.429288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.429288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.245177 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.001 local terms energy: -162.671722 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -584.770534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268315 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.003 local terms energy: -156.219193 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -572.041248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335170 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.002 local terms energy: -144.856809 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -485.273715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.273715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.215278 (E_RNA) where: Base-Base interactions energy: -368.673 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.832 local terms energy: -118.243275 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.248820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.248820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.389002 (E_RNA) where: Base-Base interactions energy: -447.507 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.044 local terms energy: -163.838341 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.767 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -603.859049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153001 (E_RNA) where: Base-Base interactions energy: -447.823 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.001 local terms energy: -156.329541 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -598.169482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.169482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310249 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.006 local terms energy: -156.356873 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -593.084341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.084341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480462 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.002 local terms energy: -161.665632 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -46.831 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -578.581802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165568 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.001 local terms energy: -154.034528 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -579.973568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.125220 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.010 local terms energy: -150.770349 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.817 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: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -568.876024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261455 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.008 local terms energy: -154.881290 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -568.183217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799473 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.477 local terms energy: -150.464160 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -565.736568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534986 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.006 local terms energy: -145.643746 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.099 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -495.401535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.176628 (E_RNA) where: Base-Base interactions energy: -370.242 where: short stacking energy: -137.868 Base-Backbone interact. energy: 0.894 local terms energy: -127.828644 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -619.024159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.024159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.286159 (E_RNA) where: Base-Base interactions energy: -450.268 where: short stacking energy: -177.355 Base-Backbone interact. energy: -0.157 local terms energy: -168.861872 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -601.046026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.046026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.504471 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.001 local terms energy: -167.287991 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -597.660248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441766 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.290 local terms energy: -173.181982 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.473 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -593.874055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.124055 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.008 local terms energy: -158.867818 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -588.949178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.949178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049565 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.044 local terms energy: -157.766200 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -577.309604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538015 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.001 local terms energy: -141.974718 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -574.047103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.047103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679608 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.001 local terms energy: -153.107679 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -578.323639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.499529 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.004 local terms energy: -150.185265 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -557.703167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.987277 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -158.179 Base-Backbone interact. energy: 0.534 local terms energy: -136.524342 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -46.992 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: 304 Temperature: 1.350000 Total energy: -502.642307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.642307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.825431 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -141.583 Base-Backbone interact. energy: 1.045 local terms energy: -130.426743 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.183 (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: 305 Temperature: 0.900000 Total energy: -609.849786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.849786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.888144 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.001 local terms energy: -165.128783 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -607.906862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219984 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -170.214 Base-Backbone interact. energy: 1.195 local terms energy: -169.162284 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -592.510367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.510367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687570 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.003 local terms energy: -154.019403 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -582.987181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.987181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.147983 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.004 local terms energy: -146.384518 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.989 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -590.698505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016083 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.001 local terms energy: -149.957229 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -583.215063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607029 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.022 local terms energy: -156.507217 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.054 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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -573.878201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.878201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263948 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.012 local terms energy: -161.792007 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -548.658543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.658543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.875035 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.033 local terms energy: -135.034486 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -45.914 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -558.583351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.583351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784930 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.001 local terms energy: -148.928582 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.159 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -485.580586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.580586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.112243 (E_RNA) where: Base-Base interactions energy: -352.242 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.580 local terms energy: -145.109404 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 10.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -615.996211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.996211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.020405 (E_RNA) where: Base-Base interactions energy: -450.546 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.006 local terms energy: -165.467938 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -605.553408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.553408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.919006 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.648737 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -593.055940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333649 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.100 local terms energy: -167.538018 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -587.804391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.804391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044867 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.012 local terms energy: -159.848103 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -590.716204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155530 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.000 local terms energy: -159.486218 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -49.657 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: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -585.628807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.031861 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.001 local terms energy: -155.636583 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -568.878093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607682 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.012 local terms energy: -142.362452 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.208 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -557.374848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.374848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640358 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.131 local terms energy: -142.947623 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.257 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -555.482162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.899075 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.003 local terms energy: -135.615801 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -46.835 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -484.363208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.363208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737961 (E_RNA) where: Base-Base interactions energy: -369.673 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.250 local terms energy: -115.406944 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -610.125089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.125089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.312926 (E_RNA) where: Base-Base interactions energy: -449.463 where: short stacking energy: -175.800 Base-Backbone interact. energy: -0.001 local terms energy: -160.848454 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -49.162 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -609.072251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.274365 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.294 local terms energy: -168.490900 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -51.213 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -591.855858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.855858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993424 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.000 local terms energy: -157.850472 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -584.634199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.634199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108701 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.044 local terms energy: -148.694861 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -581.379921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.623837 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.001 local terms energy: -154.659082 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.396 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: 307 Temperature: 1.150000 Total energy: -565.139466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274254 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.001 local terms energy: -153.648603 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.797 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -563.281286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.281286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719886 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.002 local terms energy: -133.113498 where: bonds (distance) C4'-P energy: -7.264 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.569 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -563.753147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.753147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.204508 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.332 local terms energy: -140.598376 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -554.309151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818881 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.008 local terms energy: -145.441955 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -486.836271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.836271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.384075 (E_RNA) where: Base-Base interactions energy: -356.347 where: short stacking energy: -131.820 Base-Backbone interact. energy: -0.190 local terms energy: -135.847508 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -607.039407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211641 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.012 local terms energy: -166.449897 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.434 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -599.294427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.294427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498538 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.002 local terms energy: -161.519991 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -47.734 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -594.295530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.524094 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.004 local terms energy: -165.631783 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.229 (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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -596.141521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.389092 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.003 local terms energy: -162.588386 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -581.390031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780196 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.007 local terms energy: -149.169554 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -567.890967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.142654 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.003 local terms energy: -146.320230 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -47.834 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: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -570.719775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.904875 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.005 local terms energy: -137.203624 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -564.817893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179059 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.012 local terms energy: -144.888340 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -558.931642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108914 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.025 local terms energy: -138.308279 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -487.744488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.744488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.948658 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -138.232 Base-Backbone interact. energy: 0.069 local terms energy: -127.659280 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -613.649512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.649512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.802408 (E_RNA) where: Base-Base interactions energy: -445.842 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.000 local terms energy: -167.959765 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -605.147267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.575129 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.001 local terms energy: -165.793327 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.065 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: 309 Temperature: 1.000000 Total energy: -602.503075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.770272 (E_RNA) where: Base-Base interactions energy: -434.345 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.161 local terms energy: -168.444259 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -595.786347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216222 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.123 local terms energy: -157.216389 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.344 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -589.931299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.166099 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.001 local terms energy: -149.931372 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -578.365624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.365624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.611723 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.004 local terms energy: -141.190423 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -557.436382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.746596 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.166 local terms energy: -136.834401 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -45.910 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -564.016019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.016019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594369 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.007 local terms energy: -139.913657 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -553.777760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267667 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.003 local terms energy: -139.882522 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -48.352 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -483.220796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.547073 (E_RNA) where: Base-Base interactions energy: -354.777 where: short stacking energy: -131.414 Base-Backbone interact. energy: 1.511 local terms energy: -131.281177 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -612.651690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.651690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.695827 (E_RNA) where: Base-Base interactions energy: -445.158 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.001 local terms energy: -167.537445 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -51.953 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -606.370629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.762609 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.001 local terms energy: -166.946284 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -52.598 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: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -605.350426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.350426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.730916 (E_RNA) where: Base-Base interactions energy: -444.763 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.116 local terms energy: -160.851432 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -577.302358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.302358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.432740 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.028 local terms energy: -152.767779 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -579.456743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.456743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.765470 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.001 local terms energy: -155.665462 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -48.240 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -571.123261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820154 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.002 local terms energy: -150.275859 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -575.682200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777302 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.030 local terms energy: -146.828599 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -46.804 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -577.900975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099466 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.004 local terms energy: -155.535127 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -50.435 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -552.410683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711063 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.021 local terms energy: -134.562507 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.949 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: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -482.187451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.187451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.192352 (E_RNA) where: Base-Base interactions energy: -350.360 where: short stacking energy: -132.331 Base-Backbone interact. energy: 0.086 local terms energy: -133.918481 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -35.641 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -608.655809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.655809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.899114 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.006 local terms energy: -167.900987 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -605.419453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.467975 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -162.246804 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -592.073819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.073819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417268 (E_RNA) where: Base-Base interactions energy: -435.566 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.639 local terms energy: -156.212608 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -588.347980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.696910 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.001 local terms energy: -156.152405 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -570.856671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134025 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.008 local terms energy: -149.256587 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.740 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -577.995498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126280 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.002 local terms energy: -146.403928 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -570.195770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.434985 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.002 local terms energy: -147.741532 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.715 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -571.156755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952879 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.002 local terms energy: -143.571533 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -559.886503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.403765 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.013 local terms energy: -141.624598 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -475.903235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.903235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.728238 (E_RNA) where: Base-Base interactions energy: -362.616 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.462 local terms energy: -115.207960 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -606.065006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.065006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.433203 (E_RNA) where: Base-Base interactions energy: -444.541 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.001 local terms energy: -161.890246 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -605.264827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.264827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.550417 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.000 local terms energy: -157.189948 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.853 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -601.870510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.870510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.083506 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.000 local terms energy: -160.015056 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -588.869997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.869997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347487 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.001 local terms energy: -155.550456 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.881 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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -588.947838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.947838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.276373 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.002 local terms energy: -157.351527 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.442 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -566.447676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.447676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045251 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.504 local terms energy: -145.328051 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.789 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -560.362617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.362617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657241 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.004 local terms energy: -152.022295 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -48.829 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -554.711443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.711443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.946474 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.008 local terms energy: -132.885421 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -569.706581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081933 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.291 local terms energy: -148.842929 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -48.017 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: 312 Temperature: 1.350000 Total energy: -476.415736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.415736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.009559 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.192 local terms energy: -121.458362 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 8.594 (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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -614.317487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.317487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.408329 (E_RNA) where: Base-Base interactions energy: -448.808 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.007 local terms energy: -165.593177 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.759 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -609.998838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131944 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -175.004 Base-Backbone interact. energy: -0.009 local terms energy: -164.210819 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.017421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.017421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.315642 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.003 local terms energy: -161.726581 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -590.460453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.460453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.774637 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.049 local terms energy: -150.706872 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.621 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: 313 Temperature: 1.100000 Total energy: -580.559172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076486 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.216 local terms energy: -149.696759 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.711 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: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -563.541494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.541494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.893778 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.005 local terms energy: -143.254613 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -48.563 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: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -573.100274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.286408 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.239 local terms energy: -151.148717 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.988 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -569.388172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.388172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668296 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.002 local terms energy: -161.087937 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.315 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -547.979131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.187651 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.002 local terms energy: -134.758682 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -47.554 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: 313 Temperature: 1.350000 Total energy: -485.547279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.547279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072537 (E_RNA) where: Base-Base interactions energy: -357.528 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.151 local terms energy: -128.821564 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.525 (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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -604.996234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.147652 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.011 local terms energy: -157.628638 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -597.858680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.858680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988888 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.001 local terms energy: -163.697090 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -592.219652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.318134 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.003 local terms energy: -149.922921 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -595.594412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.066584 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.002 local terms energy: -161.835358 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -572.584351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.795332 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.160 local terms energy: -149.932058 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.692 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: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -575.837319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115528 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.005 local terms energy: -158.505735 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.360 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -578.944409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.742644 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.090 local terms energy: -155.757186 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -563.955765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353529 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.000 local terms energy: -149.033036 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.409 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -555.720997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.720997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.163441 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.588 local terms energy: -132.588154 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.179 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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -470.739307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.739307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.772439 (E_RNA) where: Base-Base interactions energy: -350.361 where: short stacking energy: -127.364 Base-Backbone interact. energy: 2.855 local terms energy: -125.266268 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -606.826288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.826288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.032837 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.043 local terms energy: -164.231247 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -51.180 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.003348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.003348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321609 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.239 local terms energy: -165.017068 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -589.475962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775959 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.157 local terms energy: -158.239287 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.215 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -589.293055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645765 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.003 local terms energy: -149.377725 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.270 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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.315366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582226 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.298 local terms energy: -150.968877 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -48.785 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -584.543571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.351811 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.001 local terms energy: -149.318967 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.287 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -574.249598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.602083 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.001 local terms energy: -159.802129 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -52.506 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -581.646475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007594 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.171 local terms energy: -152.237264 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -543.872328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271539 (E_RNA) where: Base-Base interactions energy: -411.800 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.123 local terms energy: -132.349029 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -498.526722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.526722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.565244 (E_RNA) where: Base-Base interactions energy: -370.852 where: short stacking energy: -136.316 Base-Backbone interact. energy: 1.724 local terms energy: -131.437656 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -600.629993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.629993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783282 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.325 local terms energy: -155.056574 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -595.789674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.893648 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.041 local terms energy: -158.573987 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.070 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -594.244583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.244583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.677151 (E_RNA) where: Base-Base interactions energy: -440.672 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.001 local terms energy: -154.003905 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.171 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -585.243556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300399 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.042 local terms energy: -148.764325 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.644 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: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -577.086357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.086357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314798 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -159.384 Base-Backbone interact. energy: 0.017 local terms energy: -153.374438 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.954 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -599.240335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569066 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.239 local terms energy: -157.472284 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -571.619344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.519427 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.005 local terms energy: -147.132561 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -563.402128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.402128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803979 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.005 local terms energy: -144.001598 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -48.110 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: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -551.641175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.641175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.977010 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.001 local terms energy: -145.541363 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -47.990 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -492.031752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.031752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.942441 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -138.587 Base-Backbone interact. energy: 0.903 local terms energy: -136.755151 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -600.680026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.680026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357391 (E_RNA) where: Base-Base interactions energy: -438.801 where: short stacking energy: -174.770 Base-Backbone interact. energy: -0.047 local terms energy: -162.509660 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -598.841483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.033424 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.001 local terms energy: -154.748680 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -596.841848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.841848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995177 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.013 local terms energy: -151.694410 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -590.837861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147044 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.002 local terms energy: -151.289801 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -47.297 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: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -581.149580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604035 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.125 local terms energy: -149.551387 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -580.127207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.127207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488189 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.004 local terms energy: -155.332164 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -50.254 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -571.634487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.958997 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.001 local terms energy: -143.268586 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -564.833826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.833826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.107957 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.017 local terms energy: -135.114379 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -554.248757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.248757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.445103 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.284 local terms energy: -139.810123 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -46.917 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -490.601098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.343340 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.229 local terms energy: -109.202643 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -8.477 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -600.701018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866499 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.042 local terms energy: -162.630082 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -602.000227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.000227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511449 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.759 local terms energy: -165.533793 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -606.006260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.006260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171749 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.000 local terms energy: -161.089011 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.622900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.622900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.051675 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.245 local terms energy: -153.751213 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -572.338791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639878 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.043 local terms energy: -152.106552 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -574.672852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126558 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.002 local terms energy: -148.809946 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -46.487 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -568.687192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.687192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813549 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.288 local terms energy: -145.606101 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -52.983 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: 318 Temperature: 1.250000 Total energy: -567.426274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552752 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.241 local terms energy: -147.833186 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -46.975 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -543.780456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.780456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.120273 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.012 local terms energy: -142.154569 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.134 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: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -468.100462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.100462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.428113 (E_RNA) where: Base-Base interactions energy: -352.964 where: short stacking energy: -124.608 Base-Backbone interact. energy: -0.377 local terms energy: -116.086874 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 1.328 (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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -604.782658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.888504 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.042 local terms energy: -157.819004 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.314 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -604.034851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.034851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083178 (E_RNA) where: Base-Base interactions energy: -445.359 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.001 local terms energy: -158.723718 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -603.658979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760896 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.000 local terms energy: -163.317883 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -580.155481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.312212 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.364 local terms energy: -153.541331 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -49.558 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.242238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.242238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.393482 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.253 local terms energy: -146.130982 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -47.394 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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -577.069947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149481 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.001 local terms energy: -151.558451 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.410 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -586.696279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111882 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.005 local terms energy: -166.705613 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.233 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -553.506620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.506620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060924 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.005 local terms energy: -139.632814 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -563.498509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849170 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.000 local terms energy: -142.856993 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -44.971 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -452.861819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.861819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.740649 (E_RNA) where: Base-Base interactions energy: -337.768 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.076 local terms energy: -117.896643 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -612.042184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.042184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.298253 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.001 local terms energy: -164.500080 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -600.979260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.302046 (E_RNA) where: Base-Base interactions energy: -441.123 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.002 local terms energy: -160.177620 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -596.244246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.244246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342648 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.006 local terms energy: -160.626641 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.974 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -593.719764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.778665 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.001 local terms energy: -153.762580 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.497 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -584.234157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.234157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.700571 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.006 local terms energy: -143.124243 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -51.495 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -571.013918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.301923 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.156 local terms energy: -137.596800 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -577.595413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.595413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055150 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.123 local terms energy: -155.040866 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -49.161 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: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -565.376891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.376891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.628568 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.000 local terms energy: -139.849039 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -544.526106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.526106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.045847 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.006 local terms energy: -130.143423 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -47.409 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: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -468.519853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.519853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.739065 (E_RNA) where: Base-Base interactions energy: -345.879 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.377 local terms energy: -125.482922 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -607.023327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.023327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.160128 (E_RNA) where: Base-Base interactions energy: -451.009 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.003 local terms energy: -156.148338 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.435 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -607.862514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.862514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.331182 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.284 local terms energy: -163.936604 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -586.964023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.964023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440766 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.004 local terms energy: -157.995104 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -51.483 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -595.211316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464826 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.129030 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.408 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -581.761472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.761472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.043522 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.001 local terms energy: -150.711167 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -580.891074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717302 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.319916 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -576.158472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.158472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226412 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.020 local terms energy: -155.795187 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.881 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -560.040001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.040001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430100 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.291 local terms energy: -150.982413 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -562.662123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.033868 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.402 local terms energy: -151.286936 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -50.413 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -454.970043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.970043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.775144 (E_RNA) where: Base-Base interactions energy: -340.422 where: short stacking energy: -122.212 Base-Backbone interact. energy: 2.085 local terms energy: -119.437338 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -607.884054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.884054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.063133 (E_RNA) where: Base-Base interactions energy: -444.665 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.240 local terms energy: -164.182257 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -605.641252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837141 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.157 local terms energy: -168.687341 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -602.085130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.085130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.256580 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.001 local terms energy: -159.415333 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -582.626743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.876252 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.004 local terms energy: -147.059444 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -576.165100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.165100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.641492 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.003 local terms energy: -147.693857 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -593.610843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.610843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.055137 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.042 local terms energy: -164.832086 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -48.224 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -571.582067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125089 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.002 local terms energy: -147.513011 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -563.368437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.368437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.713503 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -161.018 Base-Backbone interact. energy: 0.732 local terms energy: -143.514772 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.982 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -552.760715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.121722 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.004 local terms energy: -133.780021 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -47.743 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -481.113482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.113482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.702538 (E_RNA) where: Base-Base interactions energy: -362.999 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.499 local terms energy: -121.204758 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -610.923363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.923363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.090571 (E_RNA) where: Base-Base interactions energy: -451.594 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.000 local terms energy: -160.224762 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -606.971581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542247 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.212 local terms energy: -166.708899 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -592.668268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094844 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.174 local terms energy: -162.207152 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -49.948 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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -588.520807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.520807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578650 (E_RNA) where: Base-Base interactions energy: -435.495 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.001 local terms energy: -153.082805 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -51.459 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -571.494540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037438 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.575 local terms energy: -141.289100 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -582.822169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265520 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.159 local terms energy: -151.979600 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -564.223376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.665901 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.011 local terms energy: -141.505796 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -47.962 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -562.432439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.432439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.786283 (E_RNA) where: Base-Base interactions energy: -420.633 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.006 local terms energy: -142.147058 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -569.548977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.255616 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.246 local terms energy: -152.571100 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.527 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -489.299975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.299975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.930653 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.169 local terms energy: -131.775297 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 4.631 (S_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: 324 Temperature: 0.900000 Total energy: -609.032161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.032161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069326 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.043 local terms energy: -172.980969 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.928 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -603.637515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.637515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843532 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.280 local terms energy: -162.031603 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -596.341298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.341298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.550538 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.001 local terms energy: -155.547720 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -591.104821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.322541 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.000 local terms energy: -153.719304 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.055 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -581.324346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533071 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.011 local terms energy: -155.763159 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -49.913 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -575.632160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989090 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.001 local terms energy: -142.071394 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -46.971 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -576.369424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.662484 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.013 local terms energy: -143.740842 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -49.168 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -550.843127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.843127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531401 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -151.039 Base-Backbone interact. energy: 0.081 local terms energy: -139.130845 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -564.300255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905380 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.001 local terms energy: -144.341638 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.271 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -485.794512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.794512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936201 (E_RNA) where: Base-Base interactions energy: -365.424 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.335 local terms energy: -123.177541 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -612.517417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.517417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.724379 (E_RNA) where: Base-Base interactions energy: -445.503 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.005 local terms energy: -167.216310 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.172 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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -617.757088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.757088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.031104 (E_RNA) where: Base-Base interactions energy: -454.658 where: short stacking energy: -178.071 Base-Backbone interact. energy: -0.043 local terms energy: -163.330279 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -598.565024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843052 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.001 local terms energy: -154.945038 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -587.892665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.892665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132566 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -168.999 Base-Backbone interact. energy: 0.336 local terms energy: -158.472599 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -587.218139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.218139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570139 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.001 local terms energy: -154.281364 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -562.954428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282358 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.000 local terms energy: -151.654405 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -46.537 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -571.383199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641705 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.001 local terms energy: -152.317861 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -48.046 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: 325 Temperature: 1.250000 Total energy: -565.888609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.888609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097777 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.003 local terms energy: -139.853212 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -49.767 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -547.512062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.512062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767046 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.014 local terms energy: -135.176263 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.255 (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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -504.041577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.041577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.487766 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -147.467 Base-Backbone interact. energy: 3.196 local terms energy: -116.697545 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -38.579 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: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -608.475430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.868797 (E_RNA) where: Base-Base interactions energy: -448.202 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.125 local terms energy: -162.055443 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -605.877365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.015474 (E_RNA) where: Base-Base interactions energy: -442.843 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.005 local terms energy: -163.167323 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -603.359432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.359432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508786 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.002 local terms energy: -168.089498 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.284 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -586.395395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.774881 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.125 local terms energy: -160.207758 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -51.181 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: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -565.796829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784273 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.001 local terms energy: -145.079676 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -573.269202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.467703 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.001 local terms energy: -149.691179 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.486 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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -565.447631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686820 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.004 local terms energy: -143.927357 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -565.836441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.836441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899289 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -141.420106 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -48.398 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -560.183809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.437316 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.009 local terms energy: -140.792162 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -500.414127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.414127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.776574 (E_RNA) where: Base-Base interactions energy: -380.544 where: short stacking energy: -136.389 Base-Backbone interact. energy: 2.932 local terms energy: -123.164809 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.590 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -616.668650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.668650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.846174 (E_RNA) where: Base-Base interactions energy: -453.720 where: short stacking energy: -177.986 Base-Backbone interact. energy: -0.000 local terms energy: -163.125645 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -51.776 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -612.942828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.942828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.064931 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.001 local terms energy: -172.467903 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -52.251 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -610.125718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.125718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.465184 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.001 local terms energy: -165.085717 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -587.395193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695102 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.001 local terms energy: -150.151993 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -576.036834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340154 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.157 local terms energy: -147.139296 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -46.508 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: 327 Temperature: 1.150000 Total energy: -591.125246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231084 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.575 local terms energy: -159.883884 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.554 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -576.599356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.599356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153649 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.241 local terms energy: -156.203502 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -565.216779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.548378 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -155.901 Base-Backbone interact. energy: 2.363 local terms energy: -151.020164 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -47.418 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -553.926759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.926759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.337175 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.005 local terms energy: -141.242082 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -49.548 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -505.158943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.158943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.194530 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -144.728 Base-Backbone interact. energy: 2.607 local terms energy: -131.300664 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -609.428769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.428769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836948 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.126 local terms energy: -165.190389 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -608.053378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.053378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.473606 (E_RNA) where: Base-Base interactions energy: -446.331 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.001 local terms energy: -162.142085 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.931046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961623 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.000 local terms energy: -150.803115 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -588.997948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.494650 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.189 local terms energy: -161.294987 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -582.409924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.702664 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.001 local terms energy: -148.836022 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -561.000907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558156 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.250 local terms energy: -136.397564 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -566.380559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459420 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.001 local terms energy: -147.935471 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -567.186243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.186243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530933 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.728 local terms energy: -153.127311 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -49.188 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -539.198834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696288 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.008 local terms energy: -133.036600 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -48.741 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -506.831071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.831071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322965 (E_RNA) where: Base-Base interactions energy: -373.251 where: short stacking energy: -145.769 Base-Backbone interact. energy: 1.722 local terms energy: -137.112188 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -620.019082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.019082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.026704 (E_RNA) where: Base-Base interactions energy: -455.798 where: short stacking energy: -176.915 Base-Backbone interact. energy: -0.001 local terms energy: -164.227689 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.109 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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -603.821550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.821550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.312783 (E_RNA) where: Base-Base interactions energy: -438.583 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.003 local terms energy: -165.726230 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -603.062019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.062019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.406504 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.002 local terms energy: -160.256529 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.422 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -589.604127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.823814 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.015 local terms energy: -154.306610 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.880 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -586.192618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425635 (E_RNA) where: Base-Base interactions energy: -438.259 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.156 local terms energy: -148.010246 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -51.170 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -576.519688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821270 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.044 local terms energy: -152.397094 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -573.234824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550631 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.003 local terms energy: -143.448849 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -567.158795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.782826 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.005 local terms energy: -150.501247 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -555.465107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.782518 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.000 local terms energy: -138.316408 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -45.938 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -495.435263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.435263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.222439 (E_RNA) where: Base-Base interactions energy: -369.430 where: short stacking energy: -140.402 Base-Backbone interact. energy: 0.433 local terms energy: -128.225333 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -612.668638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.668638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.766595 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.005 local terms energy: -171.422357 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -600.893092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.051539 (E_RNA) where: Base-Base interactions energy: -442.938 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.164 local terms energy: -157.948914 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -596.374461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.374461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774697 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.157 local terms energy: -151.293292 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -590.906943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068411 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.001 local terms energy: -154.048728 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -581.404199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.404199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136074 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.061 local terms energy: -150.949796 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -577.774283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233031 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -155.557480 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -576.908981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105303 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.006 local terms energy: -156.031344 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -561.406854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844443 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.738 local terms energy: -144.686856 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -541.414721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.414721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.019928 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.003 local terms energy: -135.322539 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -46.622 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -499.967371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.967371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.503310 (E_RNA) where: Base-Base interactions energy: -370.729 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.631 local terms energy: -130.143217 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -43.061 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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -609.670173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.670173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.794759 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.001 local terms energy: -169.070151 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.772 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -601.735684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.735684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.888847 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.002 local terms energy: -162.196146 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -600.360554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700193 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.239 local terms energy: -166.153634 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -586.063179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316186 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.079 local terms energy: -156.802381 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.636 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -588.508052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.508052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910100 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.131 local terms energy: -149.025631 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -586.200706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417802 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -163.324 Base-Backbone interact. energy: 0.272 local terms energy: -159.891465 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.198 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -565.732489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.814124 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.042 local terms energy: -151.912346 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.515 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: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -555.005366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.005366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.240546 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.239 local terms energy: -141.107798 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -49.017 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: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -560.889360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612428 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -165.017 Base-Backbone interact. energy: 0.268 local terms energy: -142.184267 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -50.560 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -509.434371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.434371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.001695 (E_RNA) where: Base-Base interactions energy: -376.056 where: short stacking energy: -139.846 Base-Backbone interact. energy: 0.789 local terms energy: -134.734714 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -613.071231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.071231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.385615 (E_RNA) where: Base-Base interactions energy: -450.379 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.001 local terms energy: -163.005642 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.203866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375831 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.002 local terms energy: -167.321917 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -50.402 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.265559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.265559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.733717 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.166 local terms energy: -169.606975 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.761 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -581.254175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.548863 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.030 local terms energy: -154.237686 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -582.997203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.997203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327197 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.001 local terms energy: -156.025516 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -45.444 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -579.720422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934781 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.219 local terms energy: -148.756809 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.226 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -578.582418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.582418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220982 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.294 local terms energy: -154.276947 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -558.970825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.226465 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.003 local terms energy: -134.175255 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -46.938 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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -579.123026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612614 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.241 local terms energy: -163.247472 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.404 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -495.659852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.659852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.842671 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -138.846 Base-Backbone interact. energy: 0.769 local terms energy: -126.857694 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -614.036778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.036778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.406080 (E_RNA) where: Base-Base interactions energy: -448.752 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.000 local terms energy: -165.653186 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.508 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: 333 Temperature: 0.950000 Total energy: -608.308293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.308293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419436 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.244 local terms energy: -163.703435 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -599.557735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.557735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579098 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.016 local terms energy: -158.822773 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.965 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -581.305502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.892591 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.402 local terms energy: -156.580715 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -584.084235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256657 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.010 local terms energy: -159.041654 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -49.441 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: 333 Temperature: 1.150000 Total energy: -579.928510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179154 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.005 local terms energy: -151.686065 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.531 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -571.167737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.167737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.462024 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.077 local terms energy: -161.101094 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.966 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -568.694390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099126 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.001 local terms energy: -145.755782 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -552.593404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.593404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.908909 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.215 local terms energy: -144.874064 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -507.242783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.242783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.865762 (E_RNA) where: Base-Base interactions energy: -379.046 where: short stacking energy: -138.704 Base-Backbone interact. energy: 3.069 local terms energy: -131.888325 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -606.605603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003542 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.003 local terms energy: -167.992292 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.996 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -605.254452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326116 (E_RNA) where: Base-Base interactions energy: -446.252 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.002 local terms energy: -159.071776 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -51.038 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: 334 Temperature: 1.000000 Total energy: -593.653453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.653453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000682 (E_RNA) where: Base-Base interactions energy: -441.732 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.005 local terms energy: -152.263580 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.204 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -595.685387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235435 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.000 local terms energy: -165.258205 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -584.497372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.795974 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.242 local terms energy: -149.194194 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.117 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -585.819780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891232 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.002 local terms energy: -155.659190 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.309 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -573.738463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062277 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.009 local terms energy: -151.907433 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -49.097 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -562.438556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746731 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.001 local terms energy: -136.395002 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.162 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -504.564723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.564723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.264706 (E_RNA) where: Base-Base interactions energy: -366.503 where: short stacking energy: -131.536 Base-Backbone interact. energy: 1.943 local terms energy: -140.705459 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -552.115387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726003 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.006 local terms energy: -133.138913 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -48.745 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -603.055783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.055783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223863 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.001 local terms energy: -153.445527 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.594 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -595.249615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.550064 (E_RNA) where: Base-Base interactions energy: -434.591 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.002 local terms energy: -160.957491 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -597.771722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124819 (E_RNA) where: Base-Base interactions energy: -445.593 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.128 local terms energy: -152.404494 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.689 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -591.443339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862779 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.005 local terms energy: -151.973029 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -591.945286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.456161 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.004 local terms energy: -160.556600 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -50.366 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -580.223155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.578840 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.575 local terms energy: -149.281871 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -578.347420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989226 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.003 local terms energy: -161.420146 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -561.893943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159663 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.004 local terms energy: -145.704198 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.453 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -504.892221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.824413 (E_RNA) where: Base-Base interactions energy: -371.181 where: short stacking energy: -135.352 Base-Backbone interact. energy: 3.016 local terms energy: -137.659482 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -537.284691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.284691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730033 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.005 local terms energy: -130.199443 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -46.426 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -603.179659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.179659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379548 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.001 local terms energy: -163.348819 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -599.021689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.021689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404398 (E_RNA) where: Base-Base interactions energy: -436.684 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.004 local terms energy: -162.802394 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.268693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.500088 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.632 local terms energy: -154.975159 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -590.987325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.987325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.200477 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.003 local terms energy: -159.651481 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -589.232748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.232748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.946279 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.004 local terms energy: -161.148674 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -50.691 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: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -576.261557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.261557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636518 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.001 local terms energy: -155.584840 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -576.586839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.586839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795456 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.213 local terms energy: -157.046796 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -48.354 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -564.242581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.242581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580448 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.001 local terms energy: -148.367034 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -45.889 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: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -532.185848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.185848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.470099 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.009 local terms energy: -129.707741 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -46.028 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: 336 Temperature: 1.350000 Total energy: -476.703577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.703577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.600519 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -141.986 Base-Backbone interact. energy: 0.045 local terms energy: -124.859776 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -596.523242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.622526 (E_RNA) where: Base-Base interactions energy: -450.488 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.008 local terms energy: -146.126317 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.085 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: 337 Temperature: 0.950000 Total energy: -602.399530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.528320 (E_RNA) where: Base-Base interactions energy: -447.898 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.005 local terms energy: -154.626247 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.767 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: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -604.903519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.903519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997624 (E_RNA) where: Base-Base interactions energy: -447.164 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.001 local terms energy: -157.832495 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -588.557524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769668 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.002 local terms energy: -157.799815 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -591.459499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927323 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.000 local terms energy: -162.891822 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -574.868646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.079099 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.001 local terms energy: -148.244563 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -49.449 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -573.435318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.435318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.703765 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.002 local terms energy: -149.362510 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -46.091 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -569.574344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925484 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.002 local terms energy: -142.822181 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.778 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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -536.045769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.045769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443251 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.000 local terms energy: -146.277182 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -46.635 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -467.396250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.396250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.786112 (E_RNA) where: Base-Base interactions energy: -353.599 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.156 local terms energy: -115.030918 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -609.155478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.155478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332062 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.008 local terms energy: -165.903369 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -53.636 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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -605.644958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.644958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847369 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.878 local terms energy: -163.634155 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.201664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463297 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.003 local terms energy: -158.728969 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -599.562479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.562479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729004 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.128 local terms energy: -152.323634 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -51.171 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: 338 Temperature: 1.100000 Total energy: -593.857147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.857147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043351 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.044 local terms energy: -160.749657 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -51.980 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -578.967517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243448 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.013 local terms energy: -143.089762 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -51.286 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -569.233759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799028 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.001 local terms energy: -150.218050 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -570.405501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.405501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.870887 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.253 local terms energy: -138.926249 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -51.912 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -500.755712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.755712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.018678 (E_RNA) where: Base-Base interactions energy: -390.677 where: short stacking energy: -143.879 Base-Backbone interact. energy: 0.771 local terms energy: -115.676567 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -531.727757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.727757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.205837 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.490 local terms energy: -133.781121 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -47.910 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.071079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.071079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.296831 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.173 local terms energy: -170.155710 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -595.970746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.073829 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.046 local terms energy: -156.560701 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -595.286917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794186 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.001 local terms energy: -163.615901 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -598.749193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192626 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.000 local terms energy: -161.671946 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -586.028314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.028314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418092 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.610 local terms energy: -150.790860 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -578.609884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.921026 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.005 local terms energy: -156.726637 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.770 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: 339 Temperature: 1.200000 Total energy: -574.626354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.147299 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.126 local terms energy: -139.242754 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -571.682505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.682505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.438723 (E_RNA) where: Base-Base interactions energy: -417.780 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.043 local terms energy: -154.616044 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.557 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -482.454515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.454515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.102214 (E_RNA) where: Base-Base interactions energy: -348.838 where: short stacking energy: -138.756 Base-Backbone interact. energy: 3.389 local terms energy: -142.302727 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -528.858989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.858989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.494990 (E_RNA) where: Base-Base interactions energy: -396.083 where: short stacking energy: -150.461 Base-Backbone interact. energy: -0.005 local terms energy: -133.407925 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -45.264 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -615.912731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.912731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.006918 (E_RNA) where: Base-Base interactions energy: -446.042 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.005 local terms energy: -169.959569 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -605.238043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.238043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509504 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.002 local terms energy: -169.296792 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -600.979046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185468 (E_RNA) where: Base-Base interactions energy: -449.502 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.157 local terms energy: -151.526875 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -47.848 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -594.114099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.114099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331374 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.003 local terms energy: -156.721857 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -579.971504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.148143 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.622 local terms energy: -150.110248 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -581.767944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.767944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451402 (E_RNA) where: Base-Base interactions energy: -436.905 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.132 local terms energy: -145.414809 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -580.108219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467475 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.002 local terms energy: -153.892681 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -563.391102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984385 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.001 local terms energy: -152.851445 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -46.760 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -556.130099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.472237 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.052 local terms energy: -133.255599 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -48.458 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -469.981710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.981710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.129105 (E_RNA) where: Base-Base interactions energy: -353.469 where: short stacking energy: -128.436 Base-Backbone interact. energy: -0.174 local terms energy: -117.485778 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -35.020 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.486423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874926 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.281 local terms energy: -159.920574 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -610.799864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.129205 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -178.730 Base-Backbone interact. energy: -0.163 local terms energy: -167.809705 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -594.778694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018306 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.001 local terms energy: -159.684502 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -581.830250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852021 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.005 local terms energy: -151.429393 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -47.881 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: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -593.094769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471896 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.005 local terms energy: -153.766003 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -50.348 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -577.753728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.059920 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -174.074 Base-Backbone interact. energy: 0.596 local terms energy: -139.997203 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -50.684 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -569.518367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.518367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.802759 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.006 local terms energy: -147.302813 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.930 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -567.142802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.775334 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.580 local terms energy: -145.221736 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.240 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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -553.006322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277528 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.001 local terms energy: -132.801812 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -48.288 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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -485.358535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.358535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.105058 (E_RNA) where: Base-Base interactions energy: -367.550 where: short stacking energy: -131.370 Base-Backbone interact. energy: -0.212 local terms energy: -119.238513 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -606.320427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445040 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.330 local terms energy: -167.429944 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.746 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: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -603.846025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.021752 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.001 local terms energy: -163.857783 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -600.725915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.725915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048323 (E_RNA) where: Base-Base interactions energy: -436.674 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.003 local terms energy: -164.371182 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -575.706246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.864222 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.009 local terms energy: -137.669585 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -47.497 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -591.107703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.520447 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.019 local terms energy: -151.401408 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -577.922341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.922341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345919 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.004 local terms energy: -155.476816 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.623 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: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -567.199642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644843 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.000 local terms energy: -152.331571 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -50.677 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -567.649748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.649748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.056664 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.001 local terms energy: -150.026066 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -52.603 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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -540.585745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.585745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.895533 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.140 local terms energy: -119.929481 where: bonds (distance) C4'-P energy: -3.640 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -47.001 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -464.546254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.546254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.820843 (E_RNA) where: Base-Base interactions energy: -347.056 where: short stacking energy: -133.314 Base-Backbone interact. energy: 0.131 local terms energy: -119.896730 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 2.275 (S_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: 343 Temperature: 0.900000 Total energy: -609.141675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.316582 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.003 local terms energy: -165.178119 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -623.963069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.963069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.177487 (E_RNA) where: Base-Base interactions energy: -455.735 where: short stacking energy: -178.241 Base-Backbone interact. energy: -0.001 local terms energy: -168.441769 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -593.203949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.314372 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.001 local terms energy: -157.510610 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -588.888382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.888382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072378 (E_RNA) where: Base-Base interactions energy: -432.332 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.042 local terms energy: -156.698584 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -51.618 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -574.023392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759020 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.004 local terms energy: -149.436738 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.495 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: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -579.669443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205565 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -168.278 Base-Backbone interact. energy: 1.485 local terms energy: -154.393139 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -50.339 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -570.880699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.880699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.052496 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.002 local terms energy: -155.218166 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 1.172 (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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -552.914551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.279071 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.163 local terms energy: -133.287933 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -560.876120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522490 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.003 local terms energy: -147.904295 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -485.024173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.024173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.951694 (E_RNA) where: Base-Base interactions energy: -366.705 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.841 local terms energy: -120.405922 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -607.644494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.644494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863784 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.000 local terms energy: -164.258063 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -611.512965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.561186 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.000 local terms energy: -163.617810 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -601.918712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.918712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132381 (E_RNA) where: Base-Base interactions energy: -442.788 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.003 local terms energy: -159.340963 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -587.873682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.201910 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.297 local terms energy: -159.095852 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.328 (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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -581.633234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761823 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.031 local terms energy: -158.944910 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.651 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -592.454258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.454258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508798 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.139 local terms energy: -158.306159 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.858 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -568.448274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841780 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.007 local terms energy: -148.451029 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -568.417560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102591 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.001 local terms energy: -154.293617 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -555.906780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.219561 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.002 local terms energy: -143.387742 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.214 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -474.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.203354 (E_RNA) where: Base-Base interactions energy: -352.432 where: short stacking energy: -132.175 Base-Backbone interact. energy: -0.173 local terms energy: -125.598412 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -609.436322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.495980 (E_RNA) where: Base-Base interactions energy: -451.429 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.003 local terms energy: -158.064300 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.273 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -604.452363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.452363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.843237 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.280 local terms energy: -158.027443 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -600.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669908 (E_RNA) where: Base-Base interactions energy: -440.000 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.005 local terms energy: -160.665114 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -597.947813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002065 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.021 local terms energy: -167.103714 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -596.129697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566959 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.005 local terms energy: -164.091229 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -576.864068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.864068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588406 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.004 local terms energy: -152.806376 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -48.123 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: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -561.529395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.529395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398525 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.160 local terms energy: -146.648951 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -556.374135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900648 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -153.339 Base-Backbone interact. energy: 0.126 local terms energy: -148.768098 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -50.258 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -542.264942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.264942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.382132 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -152.630 Base-Backbone interact. energy: 0.291 local terms energy: -138.139322 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -472.910703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.910703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.645109 (E_RNA) where: Base-Base interactions energy: -356.903 where: short stacking energy: -131.743 Base-Backbone interact. energy: 0.022 local terms energy: -123.621728 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -610.803303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.803303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000679 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.003 local terms energy: -169.435834 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -48.987 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -603.475744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493305 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.243 local terms energy: -159.246628 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -47.622 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -589.990056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190135 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.042 local terms energy: -155.379394 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -581.858368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114062 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.004 local terms energy: -151.031771 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -49.644 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: 346 Temperature: 1.100000 Total energy: -593.771617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094364 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.005 local terms energy: -162.715912 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.831 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -576.022131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.022131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223633 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.041 local terms energy: -153.135928 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.519 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -572.198978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.198978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503541 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.165 local terms energy: -144.157616 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -47.755 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -560.884987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.132830 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.009 local terms energy: -137.871970 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -49.679 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: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -553.952173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359274 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.002 local terms energy: -146.109220 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -479.477107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.477107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.917690 (E_RNA) where: Base-Base interactions energy: -342.896 where: short stacking energy: -123.409 Base-Backbone interact. energy: 1.229 local terms energy: -141.251278 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -617.842821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.842821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.090028 (E_RNA) where: Base-Base interactions energy: -449.799 where: short stacking energy: -174.896 Base-Backbone interact. energy: -0.000 local terms energy: -168.290141 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -599.684250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820102 (E_RNA) where: Base-Base interactions energy: -439.302 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.001 local terms energy: -160.517013 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -49.897 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: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -591.059113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.059113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408255 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -177.302 Base-Backbone interact. energy: -0.007 local terms energy: -159.592258 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.603923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.603923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968607 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.007 local terms energy: -157.784335 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.345 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -575.712394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.712394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157568 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.046 local terms energy: -151.300605 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -49.937 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: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.644586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810526 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.003 local terms energy: -143.750526 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -47.746 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: 347 Temperature: 1.200000 Total energy: -584.159305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367446 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.123 local terms energy: -152.002878 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.254 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -567.093191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.093191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.171952 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.002 local terms energy: -148.311827 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -556.911125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.644236 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.015 local terms energy: -137.658248 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -45.314 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: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -469.446331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.446331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.143554 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -133.723 Base-Backbone interact. energy: 1.468 local terms energy: -128.811053 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.408587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.408587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777803 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.013 local terms energy: -166.773741 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -49.538 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: 348 Temperature: 0.950000 Total energy: -599.928970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.084746 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.002 local terms energy: -162.126672 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -594.443655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604327 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -163.851 Base-Backbone interact. energy: 0.630 local terms energy: -159.162508 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.392 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -594.249320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377635 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.575 local terms energy: -155.558048 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -49.923 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -580.482724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.886849 (E_RNA) where: Base-Base interactions energy: -428.606 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.000 local terms energy: -152.281006 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -572.007755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.417118 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.003 local terms energy: -157.552670 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.022 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: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -571.655994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.129058 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.000 local terms energy: -157.233222 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -47.607 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -571.338302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.338302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775411 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.315 local terms energy: -151.208937 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -563.626804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.626804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059751 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.294 local terms energy: -154.750395 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -48.648 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -452.046099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.046099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.643916 (E_RNA) where: Base-Base interactions energy: -339.095 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.133 local terms energy: -119.593414 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -614.163664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472843 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.238 local terms energy: -169.025047 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -595.859160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.859160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.092603 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.240 local terms energy: -163.322201 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -589.705514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.705514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.900879 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.006 local terms energy: -155.406013 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.338 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -588.523065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801161 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.000 local terms energy: -149.925132 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -578.947168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.214546 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.017 local terms energy: -155.406960 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.217 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -575.300505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751277 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.002 local terms energy: -148.970116 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -575.977733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.156306 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.098 local terms energy: -156.382501 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -553.096810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.600086 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.371 local terms energy: -134.560183 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -569.999146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.999146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.082894 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.400 local terms energy: -142.187055 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.908 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -448.108754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.108754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.690270 (E_RNA) where: Base-Base interactions energy: -338.456 where: short stacking energy: -119.477 Base-Backbone interact. energy: -1.102 local terms energy: -113.203767 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.810857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.810857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.040733 (E_RNA) where: Base-Base interactions energy: -444.211 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.042 local terms energy: -163.787966 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -596.123545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322331 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -165.695861 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.362 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -587.661099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.034334 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.003 local terms energy: -154.008973 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.440 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -594.858268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.858268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.141888 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.041 local terms energy: -160.172214 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.856 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -582.362886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.664526 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.575 local terms energy: -155.499497 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -567.677943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.677943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.050690 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.004 local terms energy: -146.431844 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -45.616 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -566.030755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393165 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.004 local terms energy: -154.196159 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -562.785745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.785745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080981 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -159.815 Base-Backbone interact. energy: 0.728 local terms energy: -139.412280 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -560.899197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188345 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.009 local terms energy: -146.268859 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.093 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -465.588910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.588910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.486761 (E_RNA) where: Base-Base interactions energy: -355.970 where: short stacking energy: -132.626 Base-Backbone interact. energy: 0.775 local terms energy: -113.291426 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -607.510624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.761697 (E_RNA) where: Base-Base interactions energy: -443.276 where: short stacking energy: -172.592 Base-Backbone interact. energy: -0.000 local terms energy: -164.485644 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.065 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: 351 Temperature: 0.950000 Total energy: -608.970020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087386 (E_RNA) where: Base-Base interactions energy: -446.015 where: short stacking energy: -175.699 Base-Backbone interact. energy: -0.002 local terms energy: -163.070841 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -589.555336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605786 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.238 local terms energy: -157.801645 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -584.172180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358902 (E_RNA) where: Base-Base interactions energy: -445.389 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.001 local terms energy: -138.968689 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.322 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: 351 Temperature: 1.100000 Total energy: -595.059661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.659079 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.126 local terms energy: -153.554485 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -583.055643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343802 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.239 local terms energy: -159.533926 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -562.273830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.273830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665577 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.001 local terms energy: -148.282642 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -554.536382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.931961 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.002 local terms energy: -136.842027 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -552.780890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.780890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118563 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.009 local terms energy: -138.717614 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -480.076712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.076712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266843 (E_RNA) where: Base-Base interactions energy: -365.198 where: short stacking energy: -142.525 Base-Backbone interact. energy: -1.331 local terms energy: -119.916098 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -613.062162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108343 (E_RNA) where: Base-Base interactions energy: -448.385 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.163 local terms energy: -164.560265 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -598.938744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.938744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044351 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.736 local terms energy: -163.751380 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.216 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -592.438271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544156 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.282 local terms energy: -152.316790 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -588.733355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868604 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.788 local terms energy: -154.230504 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -589.376777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.376777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.823795 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.238 local terms energy: -155.721471 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.037 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -583.238164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326701 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.575 local terms energy: -149.352131 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.646 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -578.133983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.133983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583572 (E_RNA) where: Base-Base interactions energy: -443.321 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.002 local terms energy: -138.669126 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -574.262631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616604 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.001 local terms energy: -153.341962 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -572.039929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.039929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636352 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.005 local terms energy: -154.276534 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.200 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: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -461.118996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.118996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.828688 (E_RNA) where: Base-Base interactions energy: -349.130 where: short stacking energy: -121.870 Base-Backbone interact. energy: 0.142 local terms energy: -114.983381 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.445214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.580364 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.003 local terms energy: -170.905023 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -597.929102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.929102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.354383 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.023 local terms energy: -161.811576 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.078 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -606.855763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.855763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889861 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -174.274 Base-Backbone interact. energy: -0.002 local terms energy: -160.403674 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -594.328442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.619232 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.001 local terms energy: -156.365290 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -52.251 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: 353 Temperature: 1.100000 Total energy: -592.096703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302984 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.002 local terms energy: -159.525224 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.936 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -578.349935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708554 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.001 local terms energy: -154.154875 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.363 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -574.271351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272055 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.016 local terms energy: -153.728727 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -573.627785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.627785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955649 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.005 local terms energy: -153.307082 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.924 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -549.240279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.240279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.478030 (E_RNA) where: Base-Base interactions energy: -396.262 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.315 local terms energy: -153.995229 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -485.499592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.499592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.925732 (E_RNA) where: Base-Base interactions energy: -365.932 where: short stacking energy: -137.527 Base-Backbone interact. energy: 1.415 local terms energy: -126.509933 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -609.209007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.209007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557110 (E_RNA) where: Base-Base interactions energy: -448.237 where: short stacking energy: -175.062 Base-Backbone interact. energy: 0.309 local terms energy: -161.628597 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.991977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348221 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.000 local terms energy: -162.982707 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -590.240580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.499207 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -168.310 Base-Backbone interact. energy: 0.702 local terms energy: -152.683841 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -49.140 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -593.194913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.372722 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.164 local terms energy: -159.626533 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -591.405236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645975 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.041 local terms energy: -160.221509 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.241 (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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -583.389570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.389570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756922 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.001 local terms energy: -149.421859 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -565.198053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.198053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.452181 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.004 local terms energy: -146.693469 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.656 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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -557.669097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.669097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.883001 (E_RNA) where: Base-Base interactions energy: -423.244 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.002 local terms energy: -134.637129 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -46.531 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -538.992580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.606350 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.083 local terms energy: -127.730355 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -482.348715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.348715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.000383 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.511 local terms energy: -127.800335 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -610.117612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.117612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.262366 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -174.987 Base-Backbone interact. energy: -0.009 local terms energy: -165.996890 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -51.002 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: 355 Temperature: 0.950000 Total energy: -599.397740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748251 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.154 local terms energy: -159.757206 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.236 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -597.121966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339212 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.041 local terms energy: -156.702910 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -47.971 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -595.273852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.273852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440445 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.298043 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -50.419 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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -594.467186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613338 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.000 local terms energy: -159.033844 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.742 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -572.343629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801212 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.003 local terms energy: -150.197536 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -584.642066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.885600 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.002 local terms energy: -153.982230 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -50.682 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -555.505765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654397 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.002 local terms energy: -148.562434 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -561.268144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.572249 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.007 local terms energy: -143.830445 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -46.969 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -486.958617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.958617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.931205 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -139.417 Base-Backbone interact. energy: 0.197 local terms energy: -124.196806 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -613.043521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.043521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.133716 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.001 local terms energy: -165.955050 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -607.323404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.615146 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.156 local terms energy: -166.239054 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.778 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: 356 Temperature: 1.000000 Total energy: -596.606119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.882913 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.160 local terms energy: -167.956400 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -591.565925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809467 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.001 local terms energy: -156.613802 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -590.424118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.701123 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.041 local terms energy: -155.777558 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -585.314614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.445964 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.042 local terms energy: -162.338942 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -588.343476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845958 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.003 local terms energy: -160.865446 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -576.169396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.169396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402308 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.239 local terms energy: -155.231313 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -549.429508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.955618 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.040 local terms energy: -132.749967 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -477.101162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.101162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.024825 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -132.677 Base-Backbone interact. energy: 1.879 local terms energy: -122.842877 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -33.130 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -611.009012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.009012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.238582 (E_RNA) where: Base-Base interactions energy: -445.019 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.043 local terms energy: -166.177090 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -609.415862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.415862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.641862 (E_RNA) where: Base-Base interactions energy: -439.602 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.001 local terms energy: -170.039423 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.784 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -597.010012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.010012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362289 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.270 local terms energy: -152.476866 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -586.728147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072264 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.002 local terms energy: -159.556778 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -47.722 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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -587.786852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.786852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124939 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.001 local terms energy: -159.212390 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -574.938095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252427 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.005 local terms energy: -144.688098 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -572.837112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028669 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.043 local terms energy: -153.469607 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.195 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: 357 Temperature: 1.250000 Total energy: -562.341136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.511968 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.004 local terms energy: -146.361802 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.435 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -549.953996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.420042 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.001 local terms energy: -133.390411 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -482.867362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.867362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.947867 (E_RNA) where: Base-Base interactions energy: -355.799 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.586 local terms energy: -129.563227 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -607.206430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.206430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.535880 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.004 local terms energy: -165.016279 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -609.523063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.656716 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.582 local terms energy: -163.539621 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.695 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -607.942393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.942393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219366 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.000 local terms energy: -163.261292 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.565808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828788 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.005 local terms energy: -155.943467 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -591.646994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901156 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.007 local terms energy: -154.606483 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -571.107186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333619 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.002 local terms energy: -148.475685 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -46.962 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: 358 Temperature: 1.200000 Total energy: -571.579692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.579692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729405 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.362 local terms energy: -147.888452 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -49.892 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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -556.591073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.591073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850905 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.187 local terms energy: -130.019673 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -46.309 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -550.643720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.643720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.033843 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.005 local terms energy: -133.513617 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -48.120 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: 358 Temperature: 1.350000 Total energy: -492.993067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.341812 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -143.496 Base-Backbone interact. energy: 1.350 local terms energy: -119.220079 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -37.940 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -617.074471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.074471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.180907 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.001 local terms energy: -177.540667 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.000 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -608.499887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.499887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.656238 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.181 local terms energy: -167.649075 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.544 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -588.349569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.349569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655938 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -170.799 Base-Backbone interact. energy: 0.076 local terms energy: -155.406780 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.767 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -600.157820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.157820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285724 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.001 local terms energy: -165.835311 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -593.283474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.558463 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.001 local terms energy: -165.530166 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -570.053773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297936 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.003 local terms energy: -143.744516 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -50.840 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: 359 Temperature: 1.200000 Total energy: -577.535961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.535961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774538 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.156 local terms energy: -155.057409 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.477 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -558.372851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674525 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.007 local terms energy: -142.935465 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -49.072 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -555.740218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.740218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.081332 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.076 local terms energy: -133.752562 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -494.708232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.708232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.948852 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -140.154 Base-Backbone interact. energy: 0.541 local terms energy: -113.053435 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -614.759482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.759482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.895335 (E_RNA) where: Base-Base interactions energy: -449.970 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.001 local terms energy: -165.125464 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.136 (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: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -608.775798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917083 (E_RNA) where: Base-Base interactions energy: -448.078 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.001 local terms energy: -160.838140 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -597.798546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.798546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018635 (E_RNA) where: Base-Base interactions energy: -441.594 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.003 local terms energy: -156.421374 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.875980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.066891 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.016 local terms energy: -164.535490 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.596 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -586.195328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338133 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.280 local terms energy: -146.086836 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -570.817103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190274 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.002 local terms energy: -154.709767 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -560.190179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495689 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.004 local terms energy: -142.896731 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -554.565705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.565705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.777415 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.002 local terms energy: -127.758735 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -46.974 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -558.858425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.858425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.307142 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.650 local terms energy: -150.805633 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.926 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -518.359767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.359767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.606442 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -142.462 Base-Backbone interact. energy: 5.159 local terms energy: -145.818128 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -39.756 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -623.042809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.042809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.354697 (E_RNA) where: Base-Base interactions energy: -451.593 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.002 local terms energy: -171.760317 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -607.233127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492708 (E_RNA) where: Base-Base interactions energy: -444.980 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.003 local terms energy: -162.509191 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.758 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: 361 Temperature: 1.000000 Total energy: -598.370823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598338 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.021 local terms energy: -162.988333 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.018 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -592.161007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677536 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.499 local terms energy: -161.981443 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.985 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -581.342922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601016 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.003 local terms energy: -154.477371 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.640 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -579.555943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.555943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901578 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.619 local terms energy: -156.400271 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -49.630 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -574.345506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678649 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.013 local terms energy: -157.242458 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.660 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: 361 Temperature: 1.250000 Total energy: -556.855748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082675 (E_RNA) where: Base-Base interactions energy: -411.805 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.206 local terms energy: -145.071794 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -47.656 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: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -537.609038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.609038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242052 (E_RNA) where: Base-Base interactions energy: -410.812 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.123 local terms energy: -127.307226 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.393 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -518.666466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.666466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.768605 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.757 local terms energy: -137.538156 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 5.102 (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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -608.779965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.779965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.940676 (E_RNA) where: Base-Base interactions energy: -448.067 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.007 local terms energy: -160.866019 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.169 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -616.793049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.793049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.114280 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.000 local terms energy: -172.996068 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -51.286 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -588.295397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571392 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.197 local terms energy: -148.768260 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.674699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.674699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730193 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.004 local terms energy: -161.384900 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -49.843 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: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.269412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.269412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514696 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.004 local terms energy: -157.463228 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -577.381785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431096 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.002 local terms energy: -152.324630 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -50.234 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: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -574.636831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.636831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895714 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.003 local terms energy: -163.211517 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -51.718 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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -561.693906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.693906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798980 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.001 local terms energy: -140.627334 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -46.705 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -500.751571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880346 (E_RNA) where: Base-Base interactions energy: -368.887 where: short stacking energy: -136.834 Base-Backbone interact. energy: 4.239 local terms energy: -138.232591 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -538.390025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.390025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.802178 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.007 local terms energy: -129.193587 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.907 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -611.020914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.137898 (E_RNA) where: Base-Base interactions energy: -450.127 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.004 local terms energy: -161.007012 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -606.385668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930310 (E_RNA) where: Base-Base interactions energy: -445.089 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.002 local terms energy: -161.839295 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.259930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699869 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.575 local terms energy: -154.941181 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -589.062516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405825 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.002 local terms energy: -156.487233 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -50.464 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -599.191776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758962 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.334 local terms energy: -163.151837 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -575.557001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667179 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.003 local terms energy: -153.832849 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -47.885 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -566.079369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.193946 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.004 local terms energy: -141.256600 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -47.205 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -560.744583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134385 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.002 local terms energy: -149.265692 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -496.948381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.948381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.255905 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -142.222 Base-Backbone interact. energy: -1.441 local terms energy: -120.972299 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 2.308 (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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -563.143992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.893856 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.090 local terms energy: -143.797860 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -602.546543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615053 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.122 local terms energy: -161.355917 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -606.305213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.305213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.729256 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.006 local terms energy: -163.565064 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -601.481948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.481948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767269 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.360 local terms energy: -163.909292 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -575.168928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.324656 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.157 local terms energy: -142.296245 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -592.524478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.927619 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.242 local terms energy: -153.944142 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.552 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: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -578.709540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439129 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.006 local terms energy: -153.859421 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -552.785043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.785043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.935447 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.002 local terms energy: -141.381034 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -47.320 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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -572.358707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459770 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.590 local terms energy: -138.304925 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.223 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -569.728744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.095124 (E_RNA) where: Base-Base interactions energy: -417.545 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.002 local terms energy: -152.548150 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -495.838844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.838844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.526618 (E_RNA) where: Base-Base interactions energy: -368.592 where: short stacking energy: -145.180 Base-Backbone interact. energy: 1.112 local terms energy: -131.046743 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -608.426406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671279 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.042 local terms energy: -168.189067 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -609.452494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.806174 (E_RNA) where: Base-Base interactions energy: -450.417 where: short stacking energy: -175.458 Base-Backbone interact. energy: -0.002 local terms energy: -160.904776 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -596.479676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918823 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.091 local terms energy: -157.629648 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -586.542844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695754 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.003 local terms energy: -154.348585 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -580.481605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.481605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.840080 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.044 local terms energy: -148.157122 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -571.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924571 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.002 local terms energy: -145.914810 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -48.890 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -579.735708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.786217 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.282 local terms energy: -161.377689 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.518 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -571.157257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531901 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.002 local terms energy: -150.398329 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -565.598039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.887871 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.281 local terms energy: -139.585119 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -502.113075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.113075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.559273 (E_RNA) where: Base-Base interactions energy: -377.867 where: short stacking energy: -140.216 Base-Backbone interact. energy: 2.877 local terms energy: -128.569767 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -38.996 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -607.771337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121820 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.123 local terms energy: -164.310324 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -601.901092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.901092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258116 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.285 local terms energy: -162.695883 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.395 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -604.536000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.809606 (E_RNA) where: Base-Base interactions energy: -444.150 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.319 local terms energy: -160.340790 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.265 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -593.209895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686578 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.122 local terms energy: -158.994671 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.235 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -576.823464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987670 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.024 local terms energy: -143.543715 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -580.159125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.159125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653438 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.006 local terms energy: -149.120102 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.141 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: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -583.670613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.670613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.976088 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.172 local terms energy: -157.754804 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.183 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -561.241876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.241876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484907 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.000 local terms energy: -149.801596 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.494 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: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -552.458141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.157390 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.240 local terms energy: -141.920145 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -51.142 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -495.464260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.464260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.857533 (E_RNA) where: Base-Base interactions energy: -370.472 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.015 local terms energy: -125.370579 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -36.996 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -614.599193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.599193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.932652 (E_RNA) where: Base-Base interactions energy: -450.701 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.002 local terms energy: -164.765050 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -606.101866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.101866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.173606 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.430370 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -48.516 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: 367 Temperature: 1.000000 Total energy: -592.337750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.337750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517713 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.000 local terms energy: -150.508358 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.180 (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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -596.528611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720365 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.172 local terms energy: -157.077767 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -572.746167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189659 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.012 local terms energy: -147.746112 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -583.384116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853870 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.617 local terms energy: -154.733669 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -569.459730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869426 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.004 local terms energy: -151.771989 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -50.754 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -556.277379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.277379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.890714 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -159.668 Base-Backbone interact. energy: 0.233 local terms energy: -138.795901 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -561.303815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656959 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.004 local terms energy: -147.095754 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.307 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: 367 Temperature: 1.350000 Total energy: -479.548980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.548980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.697254 (E_RNA) where: Base-Base interactions energy: -343.336 where: short stacking energy: -124.900 Base-Backbone interact. energy: -0.082 local terms energy: -138.278581 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -613.013127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.013127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.252085 (E_RNA) where: Base-Base interactions energy: -447.246 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.082 local terms energy: -165.923779 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -604.758879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.758879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.014295 (E_RNA) where: Base-Base interactions energy: -444.171 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.590 local terms energy: -160.252905 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -603.033095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.033095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251054 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.045 local terms energy: -164.381542 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -590.878054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.082110 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.001 local terms energy: -147.597308 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -575.654061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154547 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.017 local terms energy: -156.226631 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.652 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -572.078976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349798 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.004 local terms energy: -156.493251 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -586.828159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.828159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.497958 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.045 local terms energy: -157.291093 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -558.845754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.845754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125447 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.118 local terms energy: -152.286334 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -47.340 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -555.401462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.324987 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.001 local terms energy: -148.608814 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -496.723566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.723566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.313931 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -138.022 Base-Backbone interact. energy: 1.301 local terms energy: -131.593385 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -606.859304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.859304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018758 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.290 local terms energy: -163.415947 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -604.077635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154249 (E_RNA) where: Base-Base interactions energy: -444.197 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.000 local terms energy: -160.024726 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -598.888652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320837 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.302 local terms energy: -163.193392 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.683 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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -579.806108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166039 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.129 local terms energy: -146.723946 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -580.171765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.402809 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.126 local terms energy: -147.866170 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -581.066193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.066193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766357 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.125 local terms energy: -157.034226 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.303 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: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -572.430537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589523 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.124 local terms energy: -150.226820 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.037 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -565.072445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.072445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.355032 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.005 local terms energy: -136.263271 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -48.862 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -572.527485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630908 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.006 local terms energy: -148.767354 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -50.783 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -489.121212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.121212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.932788 (E_RNA) where: Base-Base interactions energy: -362.934 where: short stacking energy: -137.887 Base-Backbone interact. energy: 0.291 local terms energy: -128.289607 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.812 (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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.488614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.488614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.788259 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -173.790 Base-Backbone interact. energy: 0.749 local terms energy: -160.538072 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.525352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.525352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.645994 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.697 local terms energy: -165.714304 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.380620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.380620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.511712 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.124 local terms energy: -148.697322 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.335 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -578.677828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.055196 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.654 local terms energy: -154.072365 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.797 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -587.041488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456384 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -155.408326 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.635 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -574.792521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.792521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.316800 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.007 local terms energy: -155.418165 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.123 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -557.907375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.123357 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.002 local terms energy: -147.618572 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -47.034 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: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -574.076931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.076931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369985 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.000 local terms energy: -157.815274 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.411 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -563.018183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362258 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.713 local terms energy: -146.492267 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -484.699815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.699815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.948659 (E_RNA) where: Base-Base interactions energy: -354.362 where: short stacking energy: -135.419 Base-Backbone interact. energy: 1.540 local terms energy: -133.126647 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -597.994633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.994633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387211 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.001 local terms energy: -159.890041 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.097151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.097151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316231 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.002 local terms energy: -162.444264 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -592.714678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777837 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.002 local terms energy: -152.354984 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -600.592533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.592533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890352 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.289 local terms energy: -156.804882 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -570.582288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.582288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786762 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.135 local terms energy: -154.350998 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -571.664906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.664906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.941438 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.007 local terms energy: -142.520723 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -566.841739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119262 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.165 local terms energy: -132.759284 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -49.651 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -576.955460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241064 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.001 local terms energy: -156.669370 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.606 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: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -564.266662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.537865 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.417 local terms energy: -150.065710 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.192 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -465.177081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.177081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.323027 (E_RNA) where: Base-Base interactions energy: -346.214 where: short stacking energy: -128.566 Base-Backbone interact. energy: 1.622 local terms energy: -122.730698 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -617.878552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.878552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.093807 (E_RNA) where: Base-Base interactions energy: -449.199 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.003 local terms energy: -168.891290 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -48.052 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: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -598.794946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.794946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202482 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.000 local terms energy: -160.691406 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -602.396193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.396193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648668 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.401 local terms energy: -165.088380 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -591.237375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517662 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.008 local terms energy: -155.744219 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -580.356753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908710 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.640 local terms energy: -157.778694 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -573.017149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283381 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.260 local terms energy: -147.166374 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -576.088035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.201377 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -154.832643 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.905 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -574.141995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644870 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.002 local terms energy: -155.124382 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -547.473910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.473910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.316563 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.009 local terms energy: -137.481766 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -475.072215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.072215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.425949 (E_RNA) where: Base-Base interactions energy: -355.303 where: short stacking energy: -129.893 Base-Backbone interact. energy: 0.556 local terms energy: -121.679096 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -619.750939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.750939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.837579 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.122 local terms energy: -174.166265 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.069 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -608.765853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.765853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.875414 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.156 local terms energy: -166.830984 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -601.221011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.327924 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -156.658471 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -593.309352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.871387 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.125 local terms energy: -161.914633 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -580.477535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.477535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769345 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.002 local terms energy: -154.449898 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -49.653 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: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -580.943180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.943180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420787 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.122 local terms energy: -160.139292 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -554.339835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.339835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.852172 (E_RNA) where: Base-Base interactions energy: -420.446 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.013 local terms energy: -134.392745 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -48.827 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -554.216476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655598 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -156.430 Base-Backbone interact. energy: 0.052 local terms energy: -139.255483 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -46.094 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -552.049843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.049843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988594 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.529 local terms energy: -136.533463 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -495.603853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.603853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.898773 (E_RNA) where: Base-Base interactions energy: -358.615 where: short stacking energy: -132.274 Base-Backbone interact. energy: 1.194 local terms energy: -140.477732 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -610.908301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.908301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.959045 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.000 local terms energy: -172.819990 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -603.839773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.121379 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.122 local terms energy: -168.171330 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -52.091 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -603.906646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.906646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939177 (E_RNA) where: Base-Base interactions energy: -439.817 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.042 local terms energy: -164.080659 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -592.032544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263485 (E_RNA) where: Base-Base interactions energy: -437.856 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.001 local terms energy: -154.406650 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -578.461865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.675215 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.001 local terms energy: -153.558868 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -583.303842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709560 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.001 local terms energy: -153.875328 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -48.955 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: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -566.089565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.089565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.411910 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.006 local terms energy: -136.209693 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -545.522139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.522139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087463 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.067 local terms energy: -135.566697 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -478.642123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.642123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253449 (E_RNA) where: Base-Base interactions energy: -355.855 where: short stacking energy: -129.957 Base-Backbone interact. energy: 0.348 local terms energy: -125.745789 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -33.674 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -535.565378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081066 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -154.576 Base-Backbone interact. energy: 1.011 local terms energy: -134.762654 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -47.752 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -621.666659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.666659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.748531 (E_RNA) where: Base-Base interactions energy: -453.050 where: short stacking energy: -177.908 Base-Backbone interact. energy: -0.002 local terms energy: -168.697306 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -606.741322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949325 (E_RNA) where: Base-Base interactions energy: -445.932 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.002 local terms energy: -161.014890 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -51.822 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -599.432061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.432061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.621332 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.001 local terms energy: -162.928181 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -589.761369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.761369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903855 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.046 local terms energy: -156.926448 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -578.987243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426554 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.158 local terms energy: -154.996678 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -49.606 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -579.317528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.499952 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.001 local terms energy: -148.920129 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.787 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.633225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785287 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.014 local terms energy: -138.886137 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -556.426088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.426088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526948 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -162.532 Base-Backbone interact. energy: 0.446 local terms energy: -134.184420 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -48.518 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -481.133736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.133736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.498033 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -135.013 Base-Backbone interact. energy: 0.221 local terms energy: -112.238321 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -32.860 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -543.726036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.726036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151305 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.171 local terms energy: -139.269851 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -43.588 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -615.733489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.733489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.099201 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.002 local terms energy: -167.192385 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -604.105785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.105785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237794 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.001 local terms energy: -164.930430 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -51.040 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -593.205662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361616 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.004 local terms energy: -156.382040 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -594.667596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978831 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.000 local terms energy: -159.836561 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -586.327772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.689254 (E_RNA) where: Base-Base interactions energy: -429.738 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.005 local terms energy: -156.945548 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.273 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -567.786056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041646 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.002 local terms energy: -150.391224 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -553.412676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.412676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661071 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.283 local terms energy: -137.323680 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -46.459 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: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -567.297995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.297995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616387 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.641 local terms energy: -146.629973 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -531.380175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.380175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.899850 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.033 local terms energy: -140.729088 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -49.070 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -479.071064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.071064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.295569 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.906 local terms energy: -122.766356 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 3.225 (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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -609.175718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.175718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.225926 (E_RNA) where: Base-Base interactions energy: -449.896 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.002 local terms energy: -159.327435 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.096 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: 377 Temperature: 0.950000 Total energy: -609.804426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858225 (E_RNA) where: Base-Base interactions energy: -447.677 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.000 local terms energy: -162.180752 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.661 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -595.459222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767733 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.023 local terms energy: -162.084177 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.506 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -587.308529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.016243 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.009 local terms energy: -153.911705 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -586.097920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.097920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.589132 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.007 local terms energy: -156.393134 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -583.902541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.902541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.459852 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.012 local terms energy: -148.469162 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -568.473651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.817210 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.005 local terms energy: -149.908467 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.784 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -562.311203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594259 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.002 local terms energy: -141.563332 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -47.696 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -549.787514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.787514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.047180 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.002 local terms energy: -143.411967 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -47.822 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -508.939509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.939509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.489567 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.274 local terms energy: -134.282507 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -42.293 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -606.694677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.929313 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.003 local terms energy: -163.192925 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -608.948392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.948392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.021464 (E_RNA) where: Base-Base interactions energy: -446.352 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.003 local terms energy: -162.666200 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -604.746555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054511 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.002 local terms energy: -163.587531 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -581.455960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034662 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.007 local terms energy: -150.455295 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.094606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298686 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.124 local terms energy: -152.381998 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -583.751179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014675 (E_RNA) where: Base-Base interactions energy: -433.749 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.128 local terms energy: -150.137698 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -553.212316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726180 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.174 local terms energy: -131.289893 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -555.930797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.930797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.191199 (E_RNA) where: Base-Base interactions energy: -405.128 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.001 local terms energy: -151.061968 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.119 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -509.819086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.819086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.431556 (E_RNA) where: Base-Base interactions energy: -376.604 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.468 local terms energy: -133.359910 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -38.813 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -548.929118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362946 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -150.405 Base-Backbone interact. energy: 0.186 local terms energy: -142.274513 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -48.449 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -616.519989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.519989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.723587 (E_RNA) where: Base-Base interactions energy: -450.981 where: short stacking energy: -180.124 Base-Backbone interact. energy: -0.159 local terms energy: -165.583192 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -50.268 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -595.577932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.577932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809384 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.001 local terms energy: -156.745096 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -597.414077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529212 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.323 local terms energy: -163.700982 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -584.658280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.658280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.554543 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.003 local terms energy: -148.467400 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -586.126618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.126618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348708 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.006 local terms energy: -161.714238 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -579.129884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369622 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.001 local terms energy: -140.475767 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -48.590 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -571.972995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253533 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.002 local terms energy: -146.989659 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -47.320 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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -553.053950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.677990 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.005 local terms energy: -131.856416 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -507.238884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.238884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.227353 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.937 local terms energy: -117.264699 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -542.936817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.936817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.168872 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.002 local terms energy: -128.018043 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.186 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: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -601.815893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.815893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905698 (E_RNA) where: Base-Base interactions energy: -446.566 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.003 local terms energy: -155.337186 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.419 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: 380 Temperature: 0.950000 Total energy: -604.991329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.991329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361671 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.292 local terms energy: -163.558127 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -592.937348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273966 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.004 local terms energy: -152.541433 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -594.926507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.078485 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.002 local terms energy: -154.586894 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -48.358 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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -583.567101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754568 (E_RNA) where: Base-Base interactions energy: -426.606 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.002 local terms energy: -157.146880 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.592 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -582.666792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051044 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.003 local terms energy: -146.172711 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -580.324481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729901 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.024 local terms energy: -152.756970 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -47.511 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -572.417460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554830 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.002 local terms energy: -147.728999 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -555.894298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439856 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.281 local terms energy: -137.093097 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -46.703 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: 380 Temperature: 1.350000 Total energy: -492.194490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.194490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.061591 (E_RNA) where: Base-Base interactions energy: -357.126 where: short stacking energy: -133.152 Base-Backbone interact. energy: 2.002 local terms energy: -138.937174 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -615.033313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.033313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.449563 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.001 local terms energy: -169.071416 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -608.650209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.905620 (E_RNA) where: Base-Base interactions energy: -448.537 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.001 local terms energy: -160.367158 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.746 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -592.198155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543766 (E_RNA) where: Base-Base interactions energy: -435.618 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.000 local terms energy: -156.925270 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -595.980830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.250525 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.001 local terms energy: -158.119183 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -570.930015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427086 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.000 local terms energy: -147.026806 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -575.522549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.201832 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.042 local terms energy: -152.928038 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -575.037611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.491914 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.000 local terms energy: -149.670332 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -560.365208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.365208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924863 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.013 local terms energy: -137.269014 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -48.361 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: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -554.244364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.493154 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.002 local terms energy: -133.809936 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -47.431 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -481.103518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.103518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.963699 (E_RNA) where: Base-Base interactions energy: -356.145 where: short stacking energy: -129.580 Base-Backbone interact. energy: 2.859 local terms energy: -128.676861 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.797306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.049734 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.000 local terms energy: -168.119163 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -605.099412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.267990 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.510662 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.463 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: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -599.356432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574142 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.071 local terms energy: -164.894506 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -594.457546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.457546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005665 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.239 local terms energy: -166.218185 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.865 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -589.206166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361263 (E_RNA) where: Base-Base interactions energy: -439.887 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.007 local terms energy: -149.467350 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.416 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -572.806138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.202961 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.064 local terms energy: -143.660913 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -49.073 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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -561.284857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.284857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.964869 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.001 local terms energy: -149.048573 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -561.969381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.969381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.166531 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.158 local terms energy: -145.541644 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.478 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -557.371426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860493 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.008 local terms energy: -145.799609 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.933 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -464.353386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.353386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.507829 (E_RNA) where: Base-Base interactions energy: -355.368 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.128 local terms energy: -113.011741 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -35.424 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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -615.254968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.254968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.313966 (E_RNA) where: Base-Base interactions energy: -454.795 where: short stacking energy: -176.450 Base-Backbone interact. energy: -0.043 local terms energy: -160.476070 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -609.018344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.018344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.574709 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.001 local terms energy: -166.937631 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -602.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126907 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.076 local terms energy: -164.897808 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -597.096311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363678 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.001 local terms energy: -155.202086 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -592.801686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303623 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.003 local terms energy: -152.686563 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.212 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -571.949802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.949802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.162978 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.028 local terms energy: -149.451464 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.801 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: 383 Temperature: 1.200000 Total energy: -565.065842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.065842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374537 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.213 local terms energy: -137.218157 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -573.583880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.583880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924704 (E_RNA) where: Base-Base interactions energy: -429.559 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -144.364746 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -560.573557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883781 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.213 local terms energy: -146.008522 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -46.817 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -499.578027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.578027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.893726 (E_RNA) where: Base-Base interactions energy: -373.337 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.344 local terms energy: -127.213292 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -614.152666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.152666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.247480 (E_RNA) where: Base-Base interactions energy: -449.196 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.212 local terms energy: -164.838745 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.025 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -610.584480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.584480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914639 (E_RNA) where: Base-Base interactions energy: -447.502 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.001 local terms energy: -163.411864 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -595.168293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.168293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584252 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.001 local terms energy: -158.580089 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -588.341870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550763 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.003 local terms energy: -161.491459 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.922 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -569.348877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578883 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.008 local terms energy: -144.836762 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -573.632665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.222492 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.002 local terms energy: -147.366371 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -564.965610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.965610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139703 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.003 local terms energy: -147.714506 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -569.997452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.150176 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.018 local terms energy: -149.568925 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.312 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: 384 Temperature: 1.300000 Total energy: -557.469334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.650250 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.157 local terms energy: -138.309641 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -523.569298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.569298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.235120 (E_RNA) where: Base-Base interactions energy: -393.189 where: short stacking energy: -142.340 Base-Backbone interact. energy: 1.182 local terms energy: -132.228223 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -609.436849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.512310 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -167.990 Base-Backbone interact. energy: 0.015 local terms energy: -168.862663 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.929 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: 385 Temperature: 0.950000 Total energy: -604.166934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.166934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438516 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.008 local terms energy: -160.283339 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.377 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -596.333652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.333652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.973243 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.007 local terms energy: -165.181689 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -582.895359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347291 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.006 local terms energy: -152.399247 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -569.008859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283790 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.001 local terms energy: -142.457759 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -49.290 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: 385 Temperature: 1.150000 Total energy: -569.804646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.804646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507688 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.016 local terms energy: -148.429189 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -576.214425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.214425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437591 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.066 local terms energy: -150.506914 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.841 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -559.002324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.099078 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.152 local terms energy: -142.643763 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -562.772055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098626 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.011 local terms energy: -151.599448 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -50.980 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -491.301994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.301994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.999773 (E_RNA) where: Base-Base interactions energy: -366.443 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.227 local terms energy: -125.329797 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -616.771543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.771543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.136029 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -176.830 Base-Backbone interact. energy: -0.001 local terms energy: -169.775705 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.007 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -602.593232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.593232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.862467 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.011 local terms energy: -166.365210 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -588.470293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.470293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566310 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.002 local terms energy: -153.805682 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -48.492 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -589.165338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509670 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.002 local terms energy: -149.354316 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.148 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.094705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.094705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168270 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.002 local terms energy: -144.343295 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.554287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.554287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820688 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.011 local terms energy: -147.288313 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -571.084221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.084221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561319 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.041 local terms energy: -147.025516 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.520 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -551.013161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.411822 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -159.315 Base-Backbone interact. energy: 0.028 local terms energy: -129.797305 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -562.823590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.823590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.985364 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.040 local terms energy: -140.475862 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -46.245 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -506.992518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.992518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.469649 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.041 local terms energy: -128.071435 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -40.543 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -609.511347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704468 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.002 local terms energy: -164.709982 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -602.459683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673467 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.003 local terms energy: -166.170585 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -51.986 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: 387 Temperature: 1.000000 Total energy: -603.201007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.477911 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -168.526629 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -580.754766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.048518 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.001 local terms energy: -146.672598 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -589.181779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.181779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437556 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.001 local terms energy: -157.234272 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -584.892207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.040294 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.007 local terms energy: -153.493773 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.414 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: 387 Temperature: 1.200000 Total energy: -573.758070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389396 (E_RNA) where: Base-Base interactions energy: -424.755 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.001 local terms energy: -149.633224 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -569.886569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.886569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066816 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -160.450 Base-Backbone interact. energy: 0.279 local terms energy: -145.811944 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -48.257 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -545.824585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.753223 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.785 local terms energy: -147.325971 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -494.661173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.661173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.301942 (E_RNA) where: Base-Base interactions energy: -393.072 where: short stacking energy: -141.342 Base-Backbone interact. energy: 0.358 local terms energy: -102.587064 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -616.167015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.167015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.400497 (E_RNA) where: Base-Base interactions energy: -445.198 where: short stacking energy: -173.899 Base-Backbone interact. energy: -0.001 local terms energy: -171.201819 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -52.089 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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -613.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.864437 (E_RNA) where: Base-Base interactions energy: -449.998 where: short stacking energy: -176.630 Base-Backbone interact. energy: -0.041 local terms energy: -163.825607 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -599.493135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.493135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920728 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.008 local terms energy: -165.718908 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -591.275944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.322260 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.003 local terms energy: -153.556926 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.345 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -587.822293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924949 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -164.951 Base-Backbone interact. energy: 0.025 local terms energy: -162.597406 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -590.070536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500921 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.001 local terms energy: -148.940532 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -569.798550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937534 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.002 local terms energy: -146.481055 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.080 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -557.470522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.470522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759417 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.003 local terms energy: -138.772663 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -511.952324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.952324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.237647 (E_RNA) where: Base-Base interactions energy: -374.553 where: short stacking energy: -146.698 Base-Backbone interact. energy: 3.941 local terms energy: -142.626004 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -541.109381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.109381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860666 (E_RNA) where: Base-Base interactions energy: -405.519 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.066 local terms energy: -137.728590 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -608.646669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.646669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.236486 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.003 local terms energy: -169.900079 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -604.710153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.824760 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.001 local terms energy: -162.699762 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -597.308602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.308602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748849 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.042 local terms energy: -160.987351 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -585.199231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.199231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721179 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.219 local terms energy: -157.463752 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -579.791791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076236 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.002 local terms energy: -151.416684 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.209 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -576.979157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.979157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379441 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.002 local terms energy: -150.331494 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.696 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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -573.033969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.240306 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.442 local terms energy: -153.541513 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -46.069 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: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -562.135539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.624215 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.003 local terms energy: -142.484115 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -531.248774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.248774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.846528 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.299 local terms energy: -136.036384 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -38.998 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -552.192864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.192864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352840 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.003 local terms energy: -142.791096 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.160 (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: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -613.490054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.490054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788059 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.002 local terms energy: -166.400022 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -53.106 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -609.631256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.631256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.819086 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.400 local terms energy: -169.741249 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.655 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -597.222667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.222667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.436012 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.001 local terms energy: -164.305120 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -598.405125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.779576 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.242 local terms energy: -164.860214 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -47.654 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -587.515872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.681288 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.004 local terms energy: -156.636387 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -568.827024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916619 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.001 local terms energy: -140.471380 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -46.110 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: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -573.354491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430114 (E_RNA) where: Base-Base interactions energy: -421.612 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.000 local terms energy: -151.818170 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -50.436 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -551.661967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.661967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.920034 (E_RNA) where: Base-Base interactions energy: -409.888 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.004 local terms energy: -144.936644 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -547.947206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407393 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -146.970 Base-Backbone interact. energy: -0.012 local terms energy: -145.126483 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -46.786 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -527.393643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.393643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.509090 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.259 local terms energy: -145.031628 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -612.717660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.717660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.072541 (E_RNA) where: Base-Base interactions energy: -447.671 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.043 local terms energy: -165.359351 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -51.405 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -601.617570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680518 (E_RNA) where: Base-Base interactions energy: -443.107 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.000 local terms energy: -158.572762 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -596.778475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044255 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.000 local terms energy: -160.069236 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -596.800035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.800035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.344682 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.000 local terms energy: -162.914187 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -592.331308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.407830 (E_RNA) where: Base-Base interactions energy: -432.902 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.504970 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -576.689261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.838801 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.002 local terms energy: -150.155265 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -49.945 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -561.549368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.549368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889691 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.138 local terms energy: -143.224042 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -547.930476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.930476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225917 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.026 local terms energy: -137.393220 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -557.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.739978 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.004 local terms energy: -131.925990 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -529.911138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641986 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.092 local terms energy: -137.365723 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -43.236 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -608.091087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.091087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246592 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.001 local terms energy: -162.951519 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.604 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.070294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285784 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.122 local terms energy: -159.887658 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.374 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -603.310765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.310765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163227 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.041 local terms energy: -164.419207 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -594.351111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.351111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423008 (E_RNA) where: Base-Base interactions energy: -432.483 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.166 local terms energy: -161.773268 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -49.722 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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -588.399770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.623092 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.001 local terms energy: -158.641415 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -584.940349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.384917 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.006 local terms energy: -154.899901 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -559.617223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.617223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114662 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.001 local terms energy: -132.510434 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -573.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.153847 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.421 local terms energy: -149.079273 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.484 (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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -544.314613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.314613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.884124 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.504 local terms energy: -134.964581 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -535.061401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.061401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.778749 (E_RNA) where: Base-Base interactions energy: -403.019 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.090 local terms energy: -132.669387 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -43.540 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: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -617.053748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.053748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.122119 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.281 local terms energy: -171.442310 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -51.358 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -613.393833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.393833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.704306 (E_RNA) where: Base-Base interactions energy: -447.910 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.002 local terms energy: -165.793122 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -594.480697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.480697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.999449 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.178 local terms energy: -167.148191 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.621 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -592.270695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388110 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.484308 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.929 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -584.316179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.316179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.606383 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.181 local terms energy: -157.590613 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -574.172312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283044 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.001 local terms energy: -143.359625 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -46.042 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: 393 Temperature: 1.200000 Total energy: -560.585299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.891606 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.005 local terms energy: -132.512715 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -558.061023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187071 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.002 local terms energy: -147.335602 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -51.289 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -538.265396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.860807 (E_RNA) where: Base-Base interactions energy: -399.571 where: short stacking energy: -146.652 Base-Backbone interact. energy: 1.490 local terms energy: -140.780198 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -40.933 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -562.101524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.659832 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.002 local terms energy: -141.701017 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -614.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.826786 (E_RNA) where: Base-Base interactions energy: -448.485 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.292 local terms energy: -166.049978 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -609.706515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.972241 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.211 local terms energy: -171.510692 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -607.077724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.077724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.218747 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.002 local terms energy: -161.760111 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -592.792562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.792562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959354 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.009 local terms energy: -168.190914 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.777 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -582.092538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.406494 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.000 local terms energy: -155.797433 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -582.844338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107932 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.002 local terms energy: -148.652629 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.649 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: 394 Temperature: 1.200000 Total energy: -573.724095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122776 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.002 local terms energy: -150.215278 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -558.874183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.874183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.439392 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.001 local terms energy: -139.450378 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -543.294219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.294219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.041102 (E_RNA) where: Base-Base interactions energy: -402.477 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.407 local terms energy: -141.156650 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -548.632262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.632262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073951 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.007 local terms energy: -136.564910 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -49.306 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: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.422305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.526076 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.007 local terms energy: -170.559718 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -612.635574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.635574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.829770 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.004 local terms energy: -169.655872 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -604.585207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.585207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953306 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.002 local terms energy: -159.238193 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -590.328801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.328801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572430 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.002 local terms energy: -153.559327 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -575.983997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164845 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.007 local terms energy: -145.113163 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -573.228831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691580 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.211 local terms energy: -146.981498 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -49.324 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -577.872943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.391282 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -152.435872 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -565.622340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.622340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.955977 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.160 local terms energy: -136.784173 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -48.478 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: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -530.327361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.327361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.647210 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.083 local terms energy: -128.553778 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -542.309456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059344 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.406 local terms energy: -141.351120 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -615.923055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.923055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.077550 (E_RNA) where: Base-Base interactions energy: -450.037 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.002 local terms energy: -166.038735 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.539865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875658 (E_RNA) where: Base-Base interactions energy: -447.046 where: short stacking energy: -176.881 Base-Backbone interact. energy: -0.002 local terms energy: -155.827889 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -602.048141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404298 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.046 local terms energy: -167.732885 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -51.422 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -593.736685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276579 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.002 local terms energy: -159.977987 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -50.782 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -588.725457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266105 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.000 local terms energy: -151.186742 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.822 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -568.047727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.047727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166698 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.733 local terms energy: -147.556692 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -47.829 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: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -569.653483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.653483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540261 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.000 local terms energy: -152.179608 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -575.477412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759977 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -164.358 Base-Backbone interact. energy: 0.019 local terms energy: -149.788490 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -52.223 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -550.159105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.159105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.794594 (E_RNA) where: Base-Base interactions energy: -403.947 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.222 local terms energy: -146.625096 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.424 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -526.549028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.549028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.512569 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.318 local terms energy: -127.844857 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -41.869 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -604.073142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278649 (E_RNA) where: Base-Base interactions energy: -453.154 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.009 local terms energy: -151.114917 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.054 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -605.491583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.491583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493208 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.001 local terms energy: -166.894663 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -601.084501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.308776 (E_RNA) where: Base-Base interactions energy: -444.530 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.043 local terms energy: -156.736176 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -589.736083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975767 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.001 local terms energy: -153.330637 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -596.459935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.459935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823908 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.518 local terms energy: -157.908693 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -581.348414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.348414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536298 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.001 local terms energy: -159.768364 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -580.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653743 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.042 local terms energy: -147.254312 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.268 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -561.529704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.529704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.824282 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.004 local terms energy: -136.991353 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -562.991884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269739 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.001 local terms energy: -137.972776 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -500.325626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.325626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.934598 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -143.320 Base-Backbone interact. energy: 5.879 local terms energy: -128.777326 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -613.882875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.882875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.008108 (E_RNA) where: Base-Base interactions energy: -450.793 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.003 local terms energy: -163.212399 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -600.474150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.595635 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.043 local terms energy: -167.362715 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -598.983720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.983720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282417 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.003 local terms energy: -156.597545 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.830 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.063091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.063091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138847 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.004 local terms energy: -154.993006 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -49.569 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -585.635699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.443901 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.001 local terms energy: -163.917831 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -579.745534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119903 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.041 local terms energy: -149.340261 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -568.062563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.062563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322375 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -161.234 Base-Backbone interact. energy: 0.542 local terms energy: -147.948846 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -51.464 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -561.187423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.187423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531452 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.004 local terms energy: -148.112368 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -560.098596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.098596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443634 (E_RNA) where: Base-Base interactions energy: -420.355 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.003 local terms energy: -140.085247 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.792 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: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -539.576115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.576115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.739712 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.239 local terms energy: -138.267069 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -45.597 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -605.657425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.197107 (E_RNA) where: Base-Base interactions energy: -437.264 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.455 local terms energy: -168.478067 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.994892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.058466 (E_RNA) where: Base-Base interactions energy: -440.734 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.180 local terms energy: -166.144446 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -598.266078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506442 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.002 local terms energy: -156.880356 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -590.821208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.200049 (E_RNA) where: Base-Base interactions energy: -438.178 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.001 local terms energy: -153.021202 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.987 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -582.171368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.171368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.478437 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.286 local terms energy: -153.353824 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.640 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -570.230762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.415099 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.001 local terms energy: -146.103505 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.565 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: 399 Temperature: 1.200000 Total energy: -577.334564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714975 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.001 local terms energy: -152.579895 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -52.241 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: 399 Temperature: 1.250000 Total energy: -567.248541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.455131 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.173 local terms energy: -140.845375 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -556.578320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.578320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.137058 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.002 local terms energy: -141.865448 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -544.203666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.203666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607165 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.224 local terms energy: -133.496985 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -605.596112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628829 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.002 local terms energy: -164.722095 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -609.285706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390645 (E_RNA) where: Base-Base interactions energy: -449.479 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.125 local terms energy: -159.787404 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.126 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -600.665391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.009825 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.124 local terms energy: -165.084474 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -51.148 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -583.204322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.204322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339988 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.002 local terms energy: -155.632957 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -584.948326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286820 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.156 local terms energy: -149.098861 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -574.333286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.333286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585625 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.002 local terms energy: -150.742993 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -47.408 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: 400 Temperature: 1.200000 Total energy: -569.673618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.907682 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.001 local terms energy: -146.922437 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.373 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: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -572.292476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.610204 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.002 local terms energy: -156.350423 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -571.064805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386930 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.008 local terms energy: -154.658047 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.384 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -553.499863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.499863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085580 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.031 local terms energy: -142.850613 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.383 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: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -612.000001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.000001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.173590 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.001 local terms energy: -168.687378 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.672 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -599.838563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331535 (E_RNA) where: Base-Base interactions energy: -446.486 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.002 local terms energy: -153.843553 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.134 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -599.546289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673484 (E_RNA) where: Base-Base interactions energy: -444.197 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.003 local terms energy: -155.473478 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.398 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: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -592.746760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954933 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.001 local terms energy: -164.012177 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.259 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -584.126180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.345280 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.280 local terms energy: -157.127995 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.357 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: 401 Temperature: 1.150000 Total energy: -580.341864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.341864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693901 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.001 local terms energy: -144.892231 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -47.595 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -573.365434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.005894 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.214 local terms energy: -153.147166 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -575.888400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999063 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.240 local terms energy: -149.631686 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.044 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -558.908595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327892 (E_RNA) where: Base-Base interactions energy: -410.245 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.264 local terms energy: -148.818615 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -549.326587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.485614 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.003 local terms energy: -134.552450 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -48.982 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -611.778799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.778799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.125023 (E_RNA) where: Base-Base interactions energy: -444.320 where: short stacking energy: -169.105 Base-Backbone interact. energy: 0.659 local terms energy: -168.463370 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -51.921 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: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -606.543619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.543619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.031734 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.001 local terms energy: -168.056786 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -598.392717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.392717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.573144 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.001 local terms energy: -164.217678 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -594.823759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.928210 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.002 local terms energy: -156.248585 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -586.063718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813490 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.001 local terms energy: -156.715498 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -580.916126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077481 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.001 local terms energy: -146.116721 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -578.306380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618310 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.124 local terms energy: -146.556600 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -561.713508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.154493 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.043 local terms energy: -136.186655 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -553.173018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.173018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565258 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.004 local terms energy: -146.439245 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.119 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -558.902799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.170616 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.000 local terms energy: -137.563005 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.135 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -601.824007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.967823 (E_RNA) where: Base-Base interactions energy: -446.651 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.014 local terms energy: -155.302054 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.452920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.452920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504845 (E_RNA) where: Base-Base interactions energy: -442.822 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.001 local terms energy: -161.682182 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.490 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -596.025754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276372 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.003 local terms energy: -157.843832 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.091 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: 403 Temperature: 1.050000 Total energy: -593.619373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.619373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037207 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.001 local terms energy: -159.693187 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.284 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: 403 Temperature: 1.100000 Total energy: -580.080076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.080076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.427284 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.006 local terms energy: -154.133326 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -46.667 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: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -585.006693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355002 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.004 local terms energy: -160.965402 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.724 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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -573.616425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.616425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965287 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.291 local terms energy: -152.012457 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -569.812669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259287 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.000 local terms energy: -138.799955 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.323 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -554.825646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.825646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.988289 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.035 local terms energy: -136.902548 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.617 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -550.965109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.965109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444848 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.005 local terms energy: -139.337610 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.031 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -604.633052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037854 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.003 local terms energy: -162.779119 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -610.192488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.192488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.641571 (E_RNA) where: Base-Base interactions energy: -445.281 where: short stacking energy: -173.631 Base-Backbone interact. energy: 0.141 local terms energy: -165.501122 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -603.521752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.521752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078177 (E_RNA) where: Base-Base interactions energy: -440.611 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.165 local terms energy: -163.302854 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -592.749106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.199119 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.162064 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.467 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -592.577501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833819 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.003 local terms energy: -161.486563 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.347 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -579.956535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363631 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.035 local terms energy: -157.934822 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -47.866 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: 404 Temperature: 1.200000 Total energy: -574.436132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991011 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.044 local terms energy: -143.453974 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -567.149995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.149995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472338 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.002 local terms energy: -147.562183 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.897 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -566.376002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727223 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.123 local terms energy: -140.417115 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -49.072 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -536.947359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458554 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.004 local terms energy: -132.448791 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -46.726 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -602.619830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.619830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063674 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.001 local terms energy: -164.892758 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.851 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.683446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.683446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.800554 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.003 local terms energy: -161.336168 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -594.051792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385974 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.005 local terms energy: -152.908014 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -590.256815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814638 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.279 local terms energy: -155.562427 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -588.407358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848818 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.004 local terms energy: -164.286143 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -576.068780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.068780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320037 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.001 local terms energy: -150.718608 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.889 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: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -572.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075436 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -158.906 Base-Backbone interact. energy: 0.491 local terms energy: -158.147437 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -563.496312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.903807 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.123 local terms energy: -145.054639 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -46.319 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: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -568.619829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.932135 (E_RNA) where: Base-Base interactions energy: -411.589 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.001 local terms energy: -157.341857 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.039 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -549.036783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455258 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.156 local terms energy: -136.663898 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -48.084 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: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -609.975413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.975413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.229975 (E_RNA) where: Base-Base interactions energy: -446.599 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.003 local terms energy: -163.627894 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.920 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -604.881879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046437 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.001 local terms energy: -166.938561 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -594.354484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.715976 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.117 local terms energy: -161.333109 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -587.335765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436222 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.002 local terms energy: -150.258437 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -589.608339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.840132 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.650 local terms energy: -162.559833 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -51.088 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -573.643346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425707 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.402 local terms energy: -154.694165 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -569.784335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.880359 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.001 local terms energy: -139.658283 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -47.466 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -578.278405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.487965 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.135 local terms energy: -143.499862 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.659 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -554.635406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.143738 (E_RNA) where: Base-Base interactions energy: -408.126 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.241 local terms energy: -146.777520 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -47.993 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -560.930688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.930688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677942 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.590 local terms energy: -142.264054 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -48.992 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: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -615.152801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.152801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.297118 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.000 local terms energy: -174.046113 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -612.170089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.170089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.400100 (E_RNA) where: Base-Base interactions energy: -448.937 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.001 local terms energy: -163.792515 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -605.289906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322730 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.004 local terms energy: -165.505601 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -591.160205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.160205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379341 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.003 local terms energy: -159.533738 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -580.419332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681467 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.162 local terms energy: -158.775033 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.298 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -575.924192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.404808 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.005 local terms energy: -144.105309 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -46.592 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.890699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095317 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.002 local terms energy: -147.701855 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -555.221654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.221654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.993094 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -141.148256 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -549.072929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648128 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.123 local terms energy: -140.910922 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -46.090 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -549.131242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.131242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.551562 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.046 local terms energy: -126.856703 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.143580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.143580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.294076 (E_RNA) where: Base-Base interactions energy: -448.358 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.003 local terms energy: -163.933203 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -607.951794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.951794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.177121 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.291 local terms energy: -163.665552 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.366 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -620.300693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.300693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.636437 (E_RNA) where: Base-Base interactions energy: -447.031 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.000 local terms energy: -173.604612 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -591.414616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.929112 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.000 local terms energy: -159.036893 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -589.986199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.477084 (E_RNA) where: Base-Base interactions energy: -437.979 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.002 local terms energy: -152.496761 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -573.799566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.799566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.165398 (E_RNA) where: Base-Base interactions energy: -420.633 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.001 local terms energy: -153.531411 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.836 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -577.021329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661479 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.168 local terms energy: -165.255641 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -560.314143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.314143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.228989 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.003 local terms energy: -151.570499 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.333 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -538.972905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.972905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.043514 (E_RNA) where: Base-Base interactions energy: -391.501 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.054 local terms energy: -150.487639 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -554.989764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774113 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.001 local terms energy: -145.670117 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -610.630792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.630792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.706286 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.002 local terms energy: -168.161121 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -605.685331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.992803 (E_RNA) where: Base-Base interactions energy: -445.790 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.001 local terms energy: -160.202343 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.937 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -617.371067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.371067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.468754 (E_RNA) where: Base-Base interactions energy: -450.390 where: short stacking energy: -178.669 Base-Backbone interact. energy: -0.000 local terms energy: -167.077917 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -50.844 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -595.590158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.590158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.663973 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.005 local terms energy: -152.568989 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.019 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -590.488627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603354 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.000 local terms energy: -151.259921 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -575.082628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.082628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.404270 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.011 local terms energy: -145.127404 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -573.577249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.990391 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.045 local terms energy: -152.462039 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -563.098620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607564 (E_RNA) where: Base-Base interactions energy: -411.800 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.003 local terms energy: -151.804701 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -559.810260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.810260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.116728 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.005 local terms energy: -139.867187 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -47.509 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -559.428051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016657 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.006 local terms energy: -137.592395 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -48.562 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -613.183011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.183011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.389052 (E_RNA) where: Base-Base interactions energy: -444.455 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.001 local terms energy: -168.933932 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -51.854 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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -598.478097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.478097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641829 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.001 local terms energy: -156.697697 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -52.059 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -605.701694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.701694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.701694 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.001 local terms energy: -167.184605 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -591.174608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.334184 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.291 local terms energy: -162.972716 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -50.767 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: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -585.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.798945 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.241 local terms energy: -166.975220 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -51.008 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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -581.050382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464153 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.002 local terms energy: -150.492606 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.358 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: 410 Temperature: 1.200000 Total energy: -568.215008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.215008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392819 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.013 local terms energy: -151.179119 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.008 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -567.394811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326699 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.000 local terms energy: -154.151659 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -549.156685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492275 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.681 local terms energy: -132.428304 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -46.870 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -552.902100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.724581 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.043 local terms energy: -139.236787 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -609.393440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.393440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.407686 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.242 local terms energy: -169.941805 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.014 (S_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: 411 Temperature: 0.950000 Total energy: -608.753912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295977 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.123 local terms energy: -165.746064 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -602.511000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.625247 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.001 local terms energy: -164.813036 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -596.017709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.314790 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.000 local terms energy: -157.236016 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -583.052764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263876 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.041 local terms energy: -150.596498 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.113 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: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -578.954798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357131 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.042 local terms energy: -160.638047 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.121662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300342 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.004 local terms energy: -152.597174 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -48.297 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -566.580319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.580319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.107985 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.041 local terms energy: -154.411400 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -561.840288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.840288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.026651 (E_RNA) where: Base-Base interactions energy: -412.085 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.000 local terms energy: -149.941088 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.497 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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -542.577664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.577664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.044403 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.764 local terms energy: -137.469471 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -602.578111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.578111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783241 (E_RNA) where: Base-Base interactions energy: -448.530 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.001 local terms energy: -154.252231 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -607.505590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.505590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701180 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.002 local terms energy: -169.211798 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -606.723962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.723962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730163 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.006 local terms energy: -167.656692 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -596.823398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057120 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -173.199 Base-Backbone interact. energy: -0.042 local terms energy: -151.830395 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.375 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -587.711454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.909974 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.125 local terms energy: -154.217977 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -48.288 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -576.151086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.800049 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.242 local terms energy: -146.265941 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.337 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: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -566.159687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.159687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634323 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.001 local terms energy: -147.567768 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.483 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -571.101515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.101515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.529424 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.246 local terms energy: -147.573151 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -564.434291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.867235 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.001 local terms energy: -134.027548 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -45.450 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -543.570336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.570336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.791214 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.241 local terms energy: -124.094410 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -48.115 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.423480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.544343 (E_RNA) where: Base-Base interactions energy: -446.373 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.003 local terms energy: -162.168259 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.129 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -612.945280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.945280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.122329 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.000 local terms energy: -166.202477 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.510 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -603.799013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.799013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.998076 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -172.762 Base-Backbone interact. energy: 0.219 local terms energy: -164.017612 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -581.330915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668491 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.002 local terms energy: -147.347164 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -576.836546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406576 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.003 local terms energy: -148.390305 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.312489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.503386 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.017 local terms energy: -153.735498 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -51.335 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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -565.618162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.035806 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.002 local terms energy: -142.105390 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -49.314 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: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -561.864574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.864574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038118 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -159.784 Base-Backbone interact. energy: 0.197 local terms energy: -138.717467 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -49.806 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -556.757239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.190127 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.579 local terms energy: -138.294768 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -47.877 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -550.236670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.236670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753456 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.008 local terms energy: -140.005597 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -47.464 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: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -611.186345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.186345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.531269 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.023 local terms energy: -164.259949 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -604.413280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533180 (E_RNA) where: Base-Base interactions energy: -443.638 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.019 local terms energy: -160.875661 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -589.840438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015366 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.042 local terms energy: -154.356581 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -591.855360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.855360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168963 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.000 local terms energy: -156.461478 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.683 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -586.587147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262966 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.300 local terms energy: -162.553774 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -577.435802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634757 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.001 local terms energy: -151.853321 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.524 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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -579.811193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.811193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086470 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.002 local terms energy: -138.822726 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -560.598362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.598362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855637 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -161.724 Base-Backbone interact. energy: 0.648 local terms energy: -141.082150 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -573.079627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446068 (E_RNA) where: Base-Base interactions energy: -424.817 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.001 local terms energy: -148.628365 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -550.243185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.243185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.505088 (E_RNA) where: Base-Base interactions energy: -418.256 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.001 local terms energy: -132.247741 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.281 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -610.275810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.275810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609425 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.001 local terms energy: -164.477945 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -47.901 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -596.150498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.150498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483014 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.042 local terms energy: -159.730568 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -49.231 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -603.857410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127684 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.003 local terms energy: -162.983345 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.189 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -607.340677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.340677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488771 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.015 local terms energy: -159.694963 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -594.420659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.662099 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.005 local terms energy: -158.883487 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -575.368249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.368249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.856971 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.002 local terms energy: -150.428080 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.840 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -570.221629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.221629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.327433 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.001 local terms energy: -148.984225 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -564.259244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.559298 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.291 local terms energy: -144.876241 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -49.225 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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -572.605888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.605888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.705630 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.005 local terms energy: -149.534150 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -47.890 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -555.366653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.599952 (E_RNA) where: Base-Base interactions energy: -407.155 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.298 local terms energy: -148.146673 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -46.898 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -599.424465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557865 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.001 local terms energy: -156.450930 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -602.044234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.044234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.318711 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.001 local terms energy: -159.671444 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -605.081829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119839 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.591 local terms energy: -166.112176 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -595.068388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.068388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.174376 (E_RNA) where: Base-Base interactions energy: -443.671 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.001 local terms energy: -151.502568 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -599.113379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401920 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.026 local terms energy: -164.931939 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -584.017355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263103 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.007 local terms energy: -151.091789 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -577.843731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.843731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389710 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.001 local terms energy: -143.800347 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -49.112 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -563.158486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.574374 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.045 local terms energy: -143.862884 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.098 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: 416 Temperature: 1.300000 Total energy: -568.519213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816262 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.290 local terms energy: -150.595793 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.612 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: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -553.906861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.305006 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.013 local terms energy: -146.460920 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -46.811 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -607.493732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648859 (E_RNA) where: Base-Base interactions energy: -444.341 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.002 local terms energy: -164.333134 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -598.845524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358541 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.002 local terms energy: -161.527003 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -608.805094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.805094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127008 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.003 local terms energy: -168.495634 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -601.686472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.709459 (E_RNA) where: Base-Base interactions energy: -450.489 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.001 local terms energy: -151.219091 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -48.790 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: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -585.385421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819895 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.008 local terms energy: -160.708308 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -579.383959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743062 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.043 local terms energy: -156.663806 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.756 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: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -578.806017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916804 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.025 local terms energy: -149.732599 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.941 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -565.042213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.042213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221549 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.165 local terms energy: -145.352654 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.369 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: 417 Temperature: 1.300000 Total energy: -559.334671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644609 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.043 local terms energy: -139.004386 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -48.006 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: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -553.998509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.998509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.400663 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.001 local terms energy: -137.761431 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -50.020 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: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -616.057767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.057767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.135724 (E_RNA) where: Base-Base interactions energy: -449.675 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.000 local terms energy: -166.460177 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -600.018851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417308 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -171.263 Base-Backbone interact. energy: 0.134 local terms energy: -162.100947 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -51.171 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -611.103948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.103948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.191168 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.005 local terms energy: -171.266609 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -586.592844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.592844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096383 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.005 local terms energy: -155.646473 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -591.941455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175676 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.001 local terms energy: -162.223431 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -52.794 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -571.449378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.449378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763329 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.231 local terms energy: -145.445394 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -51.609 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -570.246481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.508743 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.005 local terms energy: -149.734353 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -570.287403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.287403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655612 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.003 local terms energy: -148.966681 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.909 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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -552.416407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.416407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021735 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.001 local terms energy: -147.071547 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -46.724 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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -550.370513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.728334 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.119 local terms energy: -148.024390 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.094 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: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -621.424387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.424387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.513300 (E_RNA) where: Base-Base interactions energy: -456.312 where: short stacking energy: -176.510 Base-Backbone interact. energy: -0.000 local terms energy: -165.200958 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -51.372 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -605.529586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.529586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720520 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.001 local terms energy: -158.161532 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.618 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -603.600690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.600690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.715665 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -162.819614 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -589.535425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.535425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700499 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.124 local terms energy: -156.691533 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -582.312273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.312273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.497119 (E_RNA) where: Base-Base interactions energy: -423.099 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.255 local terms energy: -159.143889 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -560.736894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.297030 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.302 local terms energy: -143.655992 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -564.698988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.698988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088014 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.015 local terms energy: -136.232758 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -568.044697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.279629 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.575 local terms energy: -145.178551 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -549.122262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.122262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417692 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.001 local terms energy: -138.367487 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -548.931296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.931296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.312531 (E_RNA) where: Base-Base interactions energy: -404.535 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.005 local terms energy: -144.772221 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -46.688 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -604.918569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.270538 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.001 local terms energy: -166.657614 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -600.586437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.586437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.947816 (E_RNA) where: Base-Base interactions energy: -441.785 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.001 local terms energy: -159.162048 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -592.089149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.089149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306120 (E_RNA) where: Base-Base interactions energy: -435.985 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.001 local terms energy: -156.319446 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.385 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -596.737924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.737924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873161 (E_RNA) where: Base-Base interactions energy: -444.799 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.414 local terms energy: -151.659952 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -581.156724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.562874 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.635 local terms energy: -157.612771 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -574.588108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117444 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.001 local terms energy: -147.722112 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -567.748302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.748302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.251390 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.243 local terms energy: -147.465345 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -558.072478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.379750 (E_RNA) where: Base-Base interactions energy: -413.784 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.044 local terms energy: -144.551624 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -47.150 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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -555.836758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.836758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843455 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.576 local terms energy: -152.398411 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -539.400420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.155687 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.018 local terms energy: -131.862735 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -607.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.345407 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.001 local terms energy: -159.810105 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -607.959577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.959577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070207 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.001 local terms energy: -163.094320 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -602.757926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.757926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.021810 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.041 local terms energy: -159.669128 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.671 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -596.242820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073183 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.001 local terms energy: -166.872355 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -592.645276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.645276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904597 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.001 local terms energy: -160.263307 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.104 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -581.821090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294122 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.001 local terms energy: -154.784409 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -565.066631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385474 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.002 local terms energy: -146.001675 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -556.970747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375727 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.184 local terms energy: -132.095610 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -530.414713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.414713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637541 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -154.545 Base-Backbone interact. energy: 1.186 local terms energy: -136.676631 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -45.855 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: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -541.285164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.285164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641199 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.290 local terms energy: -131.943584 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -46.905 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -610.205574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.205574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.464564 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.000 local terms energy: -164.451538 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -597.672596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144102 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.005 local terms energy: -152.979612 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.492 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: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -596.125682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.125682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.375331 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.000 local terms energy: -163.536786 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -598.401263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.401263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663052 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.001 local terms energy: -157.343590 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -586.779074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.779074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147825 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.042 local terms energy: -158.147625 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.083 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -582.197975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489746 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.002 local terms energy: -155.795805 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -557.529234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.801874 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.001 local terms energy: -140.536890 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -45.313 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: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -564.553292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.967919 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.010 local terms energy: -146.721328 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -559.130336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.130336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.253077 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.041 local terms energy: -143.078339 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -48.666 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -557.072698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810494 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.045 local terms energy: -137.568793 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -612.044396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.044396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.319819 (E_RNA) where: Base-Base interactions energy: -445.682 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.000 local terms energy: -166.637984 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -603.375166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.487677 (E_RNA) where: Base-Base interactions energy: -442.495 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.001 local terms energy: -160.991313 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.613 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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -592.353402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.558793 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.012 local terms energy: -160.516561 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -593.786887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.786887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169824 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.003 local terms energy: -156.079359 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -588.616300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.814568 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.589 local terms energy: -157.728147 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.516 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -575.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113731 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.001 local terms energy: -142.328667 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.584 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -576.875409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971957 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.042 local terms energy: -150.161021 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -46.383 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -569.255720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.497172 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.349 local terms energy: -146.958335 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -550.313802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.313802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.681568 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.002 local terms energy: -140.495236 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -48.023 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -547.444462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.444462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.771878 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.052 local terms energy: -146.921530 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -625.144345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.512931 (E_RNA) where: Base-Base interactions energy: -452.918 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.000 local terms energy: -172.594511 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -53.348 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -608.257044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.257044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.437061 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.000 local terms energy: -170.982101 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -589.905323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.905323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074457 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.004 local terms energy: -150.337750 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -46.937 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -588.955862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263998 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.001 local terms energy: -159.754761 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -585.148313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769989 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.001 local terms energy: -154.991718 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -575.930126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209850 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.012 local terms energy: -147.789155 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.772 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -563.244966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430068 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.043 local terms energy: -130.371037 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -565.987045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.312779 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.041 local terms energy: -139.141095 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -46.794 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -551.266253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.425318 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.123 local terms energy: -134.410482 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -42.395 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: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -551.380791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.380791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687024 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.218 local terms energy: -137.186863 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -50.513 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -611.252854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.696279 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.306 local terms energy: -172.185896 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -50.190 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -598.524004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758620 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.001 local terms energy: -165.304462 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -598.259418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430149 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.004 local terms energy: -159.964313 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -591.627477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033066 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.009 local terms energy: -152.906818 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -575.248943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.348508 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.000 local terms energy: -145.516027 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -575.730063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.730063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116764 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.011 local terms energy: -152.987336 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -563.055824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.055824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155902 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.002 local terms energy: -148.318403 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -563.593640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.593640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928323 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.042 local terms energy: -141.973128 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -48.418 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -540.393796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.168456 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.457 local terms energy: -119.959050 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -48.139 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -549.910728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.910728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278112 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.002 local terms energy: -132.564365 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -45.448 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -612.523614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.801504 (E_RNA) where: Base-Base interactions energy: -444.596 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.005 local terms energy: -168.200505 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -589.626312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766672 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.002 local terms energy: -156.242315 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.967 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: 426 Temperature: 1.000000 Total energy: -609.055732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.055732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.176779 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.002 local terms energy: -168.697652 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -587.986796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054042 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.008 local terms energy: -160.828591 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.561 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: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -590.197916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.197916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531072 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.124 local terms energy: -157.629712 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -565.366871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643227 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.010 local terms energy: -139.707084 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -46.779 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: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -576.862991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128975 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.002 local terms energy: -148.444496 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.695 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: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -554.050544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.228363 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.007 local terms energy: -140.282942 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -553.609642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.609642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.808178 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.414 local terms energy: -127.049962 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -554.615570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.822034 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.003 local terms energy: -146.972795 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.744 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -609.511238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.667817 (E_RNA) where: Base-Base interactions energy: -452.621 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.042 local terms energy: -157.005267 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -607.688729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684416 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.002 local terms energy: -169.811023 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -583.701653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.057831 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.010 local terms energy: -147.561707 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.529 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: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -590.599065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847288 (E_RNA) where: Base-Base interactions energy: -439.850 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.001 local terms energy: -150.996840 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -584.928714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.018011 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.002 local terms energy: -154.744074 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.504 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -583.064125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484732 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.004 local terms energy: -153.373522 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.486 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -566.030041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.171130 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.004 local terms energy: -146.460254 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.459 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -573.468560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912418 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.001 local terms energy: -155.000113 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -557.084786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662588 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.578 local terms energy: -136.607101 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -538.354572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.354572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.651698 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.003 local terms energy: -130.705844 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.341 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -618.994645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.994645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.172848 (E_RNA) where: Base-Base interactions energy: -448.894 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.242 local terms energy: -170.036871 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -602.885271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.051069 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.123 local terms energy: -160.202159 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -52.192 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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -597.627529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.725283 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.005 local terms energy: -159.683235 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -51.040 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -596.256162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.650075 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.589 local terms energy: -160.598691 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -575.982982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.982982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379242 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.001 local terms energy: -145.685464 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -584.826605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.335304 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.000 local terms energy: -158.563846 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.907 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -584.711925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101594 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.002 local terms energy: -155.769726 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.707 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -551.697522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.697522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054611 (E_RNA) where: Base-Base interactions energy: -416.666 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.007 local terms energy: -135.381511 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -46.576 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -559.109152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491091 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.042 local terms energy: -143.409322 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.690 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: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -550.224464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.224464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941367 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.002 local terms energy: -143.212730 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -47.224 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -608.859631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.859631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161310 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.042 local terms energy: -167.196094 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -51.040 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -611.829840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.829840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.888288 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.001 local terms energy: -164.471593 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -591.750991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.052676 (E_RNA) where: Base-Base interactions energy: -433.368 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.001 local terms energy: -158.684000 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -602.210040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.210040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.472584 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.000 local terms energy: -163.339500 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -580.252617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.252617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548001 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.000 local terms energy: -153.028934 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -585.473340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864496 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.002 local terms energy: -157.409056 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.391 (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: 429 Temperature: 1.200000 Total energy: -585.794116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852766 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.003 local terms energy: -153.639142 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.304 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: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -572.394266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.464567 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.122 local terms energy: -145.358743 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -545.993017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551996 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.042 local terms energy: -135.347824 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -542.667940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.667940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.339770 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.671 local terms energy: -146.884584 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -46.079 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: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -613.553275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.553275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.911709 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.000 local terms energy: -167.958212 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -604.176197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.176197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.456447 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -168.573 Base-Backbone interact. energy: 0.181 local terms energy: -168.155898 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.049 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -585.872336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.872336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082609 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.004 local terms energy: -149.939570 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.009 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -585.681842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229399 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.046 local terms energy: -166.293522 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -586.713770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842716 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.000 local terms energy: -150.845999 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.387 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.050833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.589452 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.281 local terms energy: -148.464754 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.824 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: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -576.527301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.527301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891315 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.001 local terms energy: -151.538010 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.013 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: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -557.466113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.466113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.914771 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.003 local terms energy: -142.247848 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -526.517056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.792930 (E_RNA) where: Base-Base interactions energy: -391.900 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.002 local terms energy: -134.891867 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -42.447 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -545.251096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.799555 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.034 local terms energy: -135.585979 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -46.120 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -607.109215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.109215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.511692 (E_RNA) where: Base-Base interactions energy: -445.952 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.003 local terms energy: -161.556836 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -593.567236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.723064 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.122 local terms energy: -161.783372 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -601.654111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.654111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.721991 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.001 local terms energy: -167.862387 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.152 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.583345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990749 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.129 local terms energy: -161.006458 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -592.254827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494412 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.001 local terms energy: -155.586868 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -575.583981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.583981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022668 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.212 local terms energy: -153.516064 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.392 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: 431 Temperature: 1.200000 Total energy: -582.400615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.400615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.490759 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.576 local terms energy: -154.035730 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.225 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -555.701083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245020 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.007 local terms energy: -138.933299 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.470 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: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -520.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.340262 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.002 local terms energy: -127.743785 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -564.611855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.611855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.838900 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.019 local terms energy: -137.059437 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -49.973 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -612.208768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.208768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487394 (E_RNA) where: Base-Base interactions energy: -443.251 where: short stacking energy: -171.610 Base-Backbone interact. energy: 0.174 local terms energy: -169.410906 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -592.880084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.271988 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.001 local terms energy: -156.094827 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -599.296766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640498 (E_RNA) where: Base-Base interactions energy: -443.275 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.016 local terms energy: -156.833510 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -596.415678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.946865 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.005 local terms energy: -166.424366 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -591.280883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414743 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.000 local terms energy: -156.068214 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -584.085047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305717 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.041 local terms energy: -153.869692 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -574.084903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.084903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.195430 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.158 local terms energy: -148.211857 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.430 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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -554.915528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.915528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.272595 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.015 local terms energy: -140.756597 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.012 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -545.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022656 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.001 local terms energy: -130.511468 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.948 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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -507.325354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.325354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.305935 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -139.520 Base-Backbone interact. energy: -0.397 local terms energy: -131.594843 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -615.692823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.692823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.840794 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.000 local terms energy: -170.168101 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -598.361971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582558 (E_RNA) where: Base-Base interactions energy: -448.539 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.002 local terms energy: -150.041569 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -48.111 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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -602.870818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114210 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.239 local terms energy: -163.948526 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -596.991189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088853 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -167.026 Base-Backbone interact. energy: 0.082 local terms energy: -164.792881 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -586.413105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603753 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.005 local terms energy: -156.129964 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.512 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: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -577.858910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.858910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223540 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.010 local terms energy: -146.672009 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -584.885615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.204098 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.163 local terms energy: -160.294562 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -50.415 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: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -559.489442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630385 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.063 local terms energy: -146.711646 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -51.120 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -532.148998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.286358 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.007 local terms energy: -132.939947 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -45.076 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -517.659676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.659676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367048 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.002 local terms energy: -134.916829 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.707 (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: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -611.283011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.427253 (E_RNA) where: Base-Base interactions energy: -447.691 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.314 local terms energy: -163.422262 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -594.591542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.591542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804394 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.011 local terms energy: -157.930086 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -600.646240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712825 (E_RNA) where: Base-Base interactions energy: -435.423 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.001 local terms energy: -166.448777 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -587.615011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819986 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.031 local terms energy: -156.912840 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.332 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: 434 Temperature: 1.100000 Total energy: -580.946377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.946377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038380 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.263 local terms energy: -151.227785 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.151 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -571.626537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.152659 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.021 local terms energy: -154.392831 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -564.756033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.756033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.859030 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.003 local terms energy: -148.256783 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.147 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -562.444499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.116888 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.000 local terms energy: -142.224829 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -47.675 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: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -545.059378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.730461 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.009 local terms energy: -137.363199 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -513.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227374 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.129 local terms energy: -120.084324 where: bonds (distance) C4'-P energy: -8.827 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -614.321282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.321282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.588323 (E_RNA) where: Base-Base interactions energy: -449.684 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.002 local terms energy: -167.161837 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -603.891470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.891470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129497 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.003 local terms energy: -157.391581 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -587.625795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.625795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805576 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -165.497405 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -592.641600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.641600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.910915 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.296 local terms energy: -156.963689 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -577.898335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.898335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234869 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.012 local terms energy: -152.335153 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -579.188893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815616 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -157.760416 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.604 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: 435 Temperature: 1.200000 Total energy: -570.695092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976813 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.012 local terms energy: -141.360396 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -562.698264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.698264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926932 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.020 local terms energy: -150.559862 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -48.702 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -546.030656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570046 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.130 local terms energy: -134.238360 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -44.543 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -530.739109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.739109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.976892 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.002 local terms energy: -134.053350 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 1.238 (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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -611.551647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.551647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.612231 (E_RNA) where: Base-Base interactions energy: -452.645 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.158 local terms energy: -158.810012 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.376 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -603.266007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.266007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.299929 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.001 local terms energy: -163.038807 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -596.816355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.816355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.041413 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.002 local terms energy: -162.516310 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -585.685191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.685191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726335 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.323 local terms energy: -162.462934 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -571.675481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.822022 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.011 local terms energy: -150.534422 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.643 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -580.510087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.510087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.694711 (E_RNA) where: Base-Base interactions energy: -438.204 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.043 local terms energy: -142.447974 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -567.781761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436520 (E_RNA) where: Base-Base interactions energy: -417.590 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.000 local terms energy: -150.846394 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -559.450281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649351 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.124 local terms energy: -140.468717 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.257 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -544.411553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.411553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.470939 (E_RNA) where: Base-Base interactions energy: -402.897 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.177 local terms energy: -141.396979 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -47.354 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: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -536.531216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.531216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.789321 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.023 local terms energy: -134.768864 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -44.619 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -606.470722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.470722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597438 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.042 local terms energy: -162.034947 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -48.940 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: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -609.005018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098153 (E_RNA) where: Base-Base interactions energy: -446.933 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.575 local terms energy: -161.589938 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -610.277380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.277380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716266 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.001 local terms energy: -170.145288 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -585.236162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.236162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.591875 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.001 local terms energy: -154.183503 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -578.460993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.798906 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -162.200 Base-Backbone interact. energy: 1.294 local terms energy: -152.102031 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -572.606650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017257 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.003 local terms energy: -136.156317 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.379 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -568.998400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.409909 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.160 local terms energy: -146.766704 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.607 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: 437 Temperature: 1.250000 Total energy: -574.370517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895507 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.005 local terms energy: -148.388668 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.989 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -551.896956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.896956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.700393 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.408 local terms energy: -123.494114 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -547.967466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.304700 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.003 local terms energy: -133.741769 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.776 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -607.501932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.501932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690885 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.001 local terms energy: -163.457764 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -601.857287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.857287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154829 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.043 local terms energy: -156.910216 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -605.739662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776937 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.000 local terms energy: -159.938498 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.135 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: 438 Temperature: 1.050000 Total energy: -596.150475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.150475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.393656 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.042 local terms energy: -158.737291 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.588 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: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -591.197256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.197256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.363869 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.576 local terms energy: -158.381957 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -575.392718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991567 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.164 local terms energy: -155.277329 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.275 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: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -572.133759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898807 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.489 local terms energy: -152.268321 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.817 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -556.541681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.541681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922287 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.076 local terms energy: -140.447877 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -47.824 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -554.692664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.991594 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.005 local terms energy: -145.056569 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.305 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -543.822379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.822379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324005 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.009 local terms energy: -128.288296 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.803929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940807 (E_RNA) where: Base-Base interactions energy: -440.013 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.577 local terms energy: -166.350601 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -611.789227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.789227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.930125 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.280 local terms energy: -171.141705 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -608.138418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.138418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.337519 (E_RNA) where: Base-Base interactions energy: -445.234 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.004 local terms energy: -163.099996 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -588.215881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.215881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.382969 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.002 local terms energy: -155.474854 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.068 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: 439 Temperature: 1.100000 Total energy: -580.166323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725937 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.014 local terms energy: -150.355621 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -581.891931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229713 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.080 local terms energy: -153.349641 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -572.800790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.800790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.997943 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.002 local terms energy: -147.798024 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -49.198 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: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -558.238775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603521 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.003 local terms energy: -149.914626 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -553.332468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.332468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744337 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.006 local terms energy: -137.266842 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.480 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: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -547.770267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.770267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939393 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.002 local terms energy: -139.898407 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.811 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -612.518448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.518448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.857432 (E_RNA) where: Base-Base interactions energy: -446.167 where: short stacking energy: -176.108 Base-Backbone interact. energy: -0.041 local terms energy: -166.648960 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -52.119 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -595.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689065 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.002 local terms energy: -163.168117 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -593.085129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356318 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.003 local terms energy: -165.259314 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -603.201151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381482 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.001 local terms energy: -165.373375 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -582.456720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764781 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.362 local terms energy: -157.965132 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -47.459 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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -575.819457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.819457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083508 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.004 local terms energy: -152.434047 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -47.851 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: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -558.171578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701704 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.002 local terms energy: -145.066276 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.302 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -566.194925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377761 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.001 local terms energy: -139.929431 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.776 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -551.084075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.084075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.596146 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.005 local terms energy: -145.008860 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -51.228 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -538.705597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.705597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.939112 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.242 local terms energy: -122.648233 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -44.452 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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.687559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.790154 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.001 local terms energy: -170.808466 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -606.690235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871490 (E_RNA) where: Base-Base interactions energy: -445.997 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.238 local terms energy: -160.832908 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -605.173844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.380251 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.776 local terms energy: -165.997778 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -596.308381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.308381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.748151 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.001 local terms energy: -161.414075 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.741 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -573.606113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063194 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.166 local terms energy: -145.424323 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -583.954009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311671 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.156 local terms energy: -151.313627 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.202 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -564.267355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.920521 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.001 local terms energy: -141.612960 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -548.885529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.885529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677337 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -153.771 Base-Backbone interact. energy: 3.018 local terms energy: -135.401387 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -559.085661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.085661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549091 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.577 local terms energy: -138.592287 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -50.933 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -544.736008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.736008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564473 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.001 local terms energy: -139.542888 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -602.993277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.993277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085587 (E_RNA) where: Base-Base interactions energy: -446.515 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.240 local terms energy: -156.331438 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -604.846724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.846724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.015797 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.003 local terms energy: -161.217980 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -588.645481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899641 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.651 local terms energy: -152.007223 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -47.599 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -592.967619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452537 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.001 local terms energy: -153.784261 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -595.350754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749606 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.001 local terms energy: -152.791909 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -569.731763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252810 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.003 local terms energy: -155.376604 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -554.576683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.633489 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.174 local terms energy: -138.404845 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -45.128 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -560.454969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.236944 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.046 local terms energy: -140.240204 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -569.200206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.200206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545665 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.002 local terms energy: -147.883596 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.088 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -546.552609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.552609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995477 (E_RNA) where: Base-Base interactions energy: -401.428 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.010 local terms energy: -145.557464 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -50.324 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: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -604.160897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.160897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480742 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.003 local terms energy: -165.833365 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -606.766374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077222 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.129 local terms energy: -161.579212 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -52.294 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -586.043225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206512 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.010 local terms energy: -146.609396 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -594.476795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637979 (E_RNA) where: Base-Base interactions energy: -445.389 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.001 local terms energy: -149.247780 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -48.336 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -593.562975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.802438 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.002 local terms energy: -159.406470 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -570.449347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.449347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.707916 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.028 local terms energy: -147.710437 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.918 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: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -557.972717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.972717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.822158 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -166.894 Base-Backbone interact. energy: 1.749 local terms energy: -138.143422 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -575.679616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007860 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.414 local terms energy: -154.514740 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.602 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: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -549.331749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.331749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417382 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.005 local terms energy: -137.273537 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -544.204510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.204510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.331445 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.002 local terms energy: -127.011206 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -45.843 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -608.317517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.317517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.365129 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.003 local terms energy: -167.149846 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -606.808586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.808586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.075994 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.001 local terms energy: -161.868009 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -596.663840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.663840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951705 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.003 local terms energy: -156.289205 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -580.000796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.000796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139351 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.005 local terms energy: -152.485845 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.055 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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -578.881414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315548 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.123 local terms energy: -149.851908 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -579.129924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.403669 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.005 local terms energy: -143.644325 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -574.474623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615781 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.240 local terms energy: -137.795432 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -46.104 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: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -560.334392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.760551 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -157.484 Base-Backbone interact. energy: -1.181 local terms energy: -144.405388 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -46.215 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: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -565.291973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790579 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.218 local terms energy: -150.595828 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.703 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -545.754200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212920 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.004 local terms energy: -126.048614 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -615.083702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.083702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.513794 (E_RNA) where: Base-Base interactions energy: -444.326 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.122 local terms energy: -171.104645 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -603.413910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600167 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.001 local terms energy: -162.547817 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.088 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -601.569866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.569866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049789 (E_RNA) where: Base-Base interactions energy: -441.010 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.019 local terms energy: -161.021682 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.838 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -584.190389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.190389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.355550 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.158 local terms energy: -153.529127 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -576.176819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.714463 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.005 local terms energy: -148.898519 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -583.022520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.277828 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.003 local terms energy: -156.696392 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -567.370513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043394 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.010 local terms energy: -147.521298 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -566.824739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345716 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -154.171 Base-Backbone interact. energy: 0.503 local terms energy: -157.275879 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.347 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -556.735658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.126395 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.410 local terms energy: -144.697792 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.164 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -539.329468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.329468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725453 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.001 local terms energy: -135.627892 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -606.422934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.422934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.599727 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.008 local terms energy: -168.976779 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.900 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -597.682280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.682280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117672 (E_RNA) where: Base-Base interactions energy: -442.242 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.043 local terms energy: -155.833143 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -593.344893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.344893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468304 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -174.682 Base-Backbone interact. energy: 0.275 local terms energy: -154.664298 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -50.507 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: 446 Temperature: 1.050000 Total energy: -580.599871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.121119 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.290 local terms energy: -158.913313 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -49.123 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: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -588.550041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.550041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.834603 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.000 local terms energy: -162.300811 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.072 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -571.382587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671153 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.572 local terms energy: -146.266441 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -587.372543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614559 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.002 local terms energy: -163.093820 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -564.141425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.314126 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.002 local terms energy: -144.118035 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -47.213 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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -548.254098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.254098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508919 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.343 local terms energy: -131.498334 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -47.789 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: 446 Temperature: 1.350000 Total energy: -558.919395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310379 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.502 local terms energy: -147.353457 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.732 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -602.252047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375853 (E_RNA) where: Base-Base interactions energy: -442.493 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.004 local terms energy: -160.146415 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -598.204185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.204185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449238 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.413 local terms energy: -161.305149 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.540 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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -583.954125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.431812 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.123 local terms energy: -149.834106 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -583.639465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.639465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.912710 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.995073 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -579.048662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.048662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220622 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.005 local terms energy: -148.317075 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -50.131 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -576.273747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415320 (E_RNA) where: Base-Base interactions energy: -418.075 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.009 local terms energy: -158.424248 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -561.119847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.119847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377928 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.198 local terms energy: -139.535845 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -566.058835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576466 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.581 local terms energy: -147.200316 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.365 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: 447 Temperature: 1.300000 Total energy: -549.136305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.136305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944639 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.158 local terms energy: -135.490409 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -556.007118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.416175 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.002 local terms energy: -144.462469 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -51.158 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.452960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.452960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.622550 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.001 local terms energy: -165.228014 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -602.690183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840525 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.000 local terms energy: -160.211132 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.372 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -592.063598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340073 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.005 local terms energy: -162.328517 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -584.461782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783952 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.003 local terms energy: -148.555374 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -586.170043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320974 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.000 local terms energy: -149.773397 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.053 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -570.060762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.239497 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -159.057 Base-Backbone interact. energy: 1.143 local terms energy: -147.790293 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -558.822358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.522743 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.015 local terms energy: -139.657966 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -562.649838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.649838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952544 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.300 local terms energy: -146.987715 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -547.431046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.431046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694385 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.240 local terms energy: -136.038840 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -541.636710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.636710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.017658 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.000 local terms energy: -133.251889 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -610.507655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.507655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697547 (E_RNA) where: Base-Base interactions energy: -448.122 where: short stacking energy: -177.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.575073 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -611.939867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.939867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.093833 (E_RNA) where: Base-Base interactions energy: -449.014 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.018 local terms energy: -163.062131 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -50.215 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: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -596.263406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.263406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.618295 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -159.256585 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -51.398 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.702181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881876 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.156 local terms energy: -152.994488 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -576.304824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.304824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475866 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.328 local terms energy: -156.654425 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -582.106193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707367 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.024 local terms energy: -163.189161 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -50.018 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: 449 Temperature: 1.200000 Total energy: -566.440428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.587517 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -157.330 Base-Backbone interact. energy: 0.644 local terms energy: -147.512919 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.568 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: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -557.866550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.241124 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.001 local terms energy: -143.821087 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -554.409840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972126 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.125 local terms energy: -137.521437 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -47.733 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: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -555.525529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.525529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.369899 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.500 local terms energy: -135.933953 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -46.519 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -610.185261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.185261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.397471 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.001 local terms energy: -167.785912 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -49.227 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -604.627350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.627350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283458 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.003 local terms energy: -169.890388 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.123 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: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -596.962627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603334 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.211 local terms energy: -162.454625 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -593.690321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772789 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.043 local terms energy: -161.296921 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -586.236287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.303901 (E_RNA) where: Base-Base interactions energy: -428.694 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.004 local terms energy: -157.606143 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -580.474889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908063 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.286 local terms energy: -158.565918 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.179 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: 450 Temperature: 1.200000 Total energy: -569.109773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573256 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.240 local terms energy: -147.708520 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -553.340311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.340311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.880809 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.307 local terms energy: -139.748463 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -48.882 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -553.448294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726899 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.022 local terms energy: -138.169869 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -46.733 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -547.848490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.848490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474116 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.001 local terms energy: -147.356753 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -46.394 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -603.401157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.401157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.778369 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.000 local terms energy: -163.474340 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -604.879579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272368 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.005 local terms energy: -167.891384 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -594.536846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737972 (E_RNA) where: Base-Base interactions energy: -442.407 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.002 local terms energy: -152.329057 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -586.688267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118234 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.001 local terms energy: -150.617843 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -51.576 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: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -582.575851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767288 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.003 local terms energy: -155.213939 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -585.497798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.497798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.143533 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.165 local terms energy: -154.950324 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -563.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983723 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.002 local terms energy: -148.071749 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -560.995648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.995648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.137240 (E_RNA) where: Base-Base interactions energy: -414.159 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.004 local terms energy: -146.974265 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.138 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -556.609944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.609944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879403 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.002 local terms energy: -130.073062 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -49.294 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -548.122593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.122593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.492182 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.332 local terms energy: -139.524283 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -47.437 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: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -613.699946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.699946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.836213 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.001 local terms energy: -171.136174 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -598.471223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.471223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.573667 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.001 local terms energy: -162.231404 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -598.526092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.625008 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.001 local terms energy: -162.203668 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -52.826 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: 452 Temperature: 1.050000 Total energy: -584.249906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578802 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.702 local terms energy: -155.527635 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -585.269536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.468366 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.239 local terms energy: -150.549400 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -588.372516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.201275 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -162.112 Base-Backbone interact. energy: 0.629 local terms energy: -166.461459 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -556.418740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.557247 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.010 local terms energy: -124.612904 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -47.251 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -569.095568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.095568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.182447 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.010 local terms energy: -149.633604 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.598 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: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -554.415319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.011391 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.293 local terms energy: -132.521479 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -553.268463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.268463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813292 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.134 local terms energy: -132.950375 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -46.165 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: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -612.684350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.684350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.985472 (E_RNA) where: Base-Base interactions energy: -445.397 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.002 local terms energy: -167.586890 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -601.765105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.765105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.868947 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.122 local terms energy: -163.788985 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -597.094383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269534 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.239 local terms energy: -167.230479 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -594.215157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355968 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -174.403 Base-Backbone interact. energy: -0.125 local terms energy: -155.518036 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -581.304241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479054 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.004 local terms energy: -149.863702 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -581.510739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014311 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.007 local terms energy: -147.736914 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -569.241454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566191 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.294 local terms energy: -141.486651 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.287 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: 453 Temperature: 1.250000 Total energy: -561.270186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.864003 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.123 local terms energy: -144.656449 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -562.573466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077878 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.283 local terms energy: -137.711752 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.668 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -547.180285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.630208 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.280 local terms energy: -134.713879 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.268 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -613.725641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.725641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.894774 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.322 local terms energy: -172.531537 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -48.995 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -614.607848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.607848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.672851 (E_RNA) where: Base-Base interactions energy: -453.862 where: short stacking energy: -173.212 Base-Backbone interact. energy: -0.000 local terms energy: -161.604534 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -599.035526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.035526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211289 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.001 local terms energy: -161.446538 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.778 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: 454 Temperature: 1.050000 Total energy: -601.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623793 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.007 local terms energy: -164.191381 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -593.983280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.100515 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.002 local terms energy: -157.608150 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -579.892486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955874 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.001 local terms energy: -156.921017 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.845 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: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -568.303210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519569 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.002 local terms energy: -144.675231 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -542.761767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.986239 (E_RNA) where: Base-Base interactions energy: -405.200 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.037 local terms energy: -137.748985 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -46.265 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -558.966792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353361 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.283 local terms energy: -139.009849 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.384 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: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -553.871371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.058345 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.042 local terms energy: -131.868443 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.326 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: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -611.193474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.193474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.596620 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.001 local terms energy: -167.590464 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -607.982243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.982243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134573 (E_RNA) where: Base-Base interactions energy: -445.140 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.001 local terms energy: -162.994130 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.655 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: 455 Temperature: 1.000000 Total energy: -590.259950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.259950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519102 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.239 local terms energy: -157.795855 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -49.596 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -602.842575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.842575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.339777 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.122 local terms energy: -162.974198 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -570.400061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.400061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644669 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.001 local terms energy: -147.716249 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -566.549459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962778 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.126 local terms energy: -140.709136 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -562.983307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487871 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.002 local terms energy: -130.789567 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -48.515 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -563.413015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.413015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662327 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.003 local terms energy: -155.931630 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.006 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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -547.889479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349192 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.123 local terms energy: -135.208496 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -46.655 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: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -545.377158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.377158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.076945 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.635 local terms energy: -144.925539 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.908 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -609.045083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.350843 (E_RNA) where: Base-Base interactions energy: -454.388 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.004 local terms energy: -154.958636 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -48.065 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -605.356090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.356090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.508536 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.156 local terms energy: -168.192023 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -604.345116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.345116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458316 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.225 local terms energy: -163.048845 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -590.628565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344674 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.001 local terms energy: -161.774182 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -51.108 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -578.070523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.230630 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.003 local terms energy: -157.122510 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -565.540012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632546 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.004 local terms energy: -144.508981 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -580.143057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.143057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.362885 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.045 local terms energy: -156.155912 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -49.058 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: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -560.400858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.400858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846804 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.003 local terms energy: -142.234005 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.216 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: 456 Temperature: 1.300000 Total energy: -563.317563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.317563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376184 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.025 local terms energy: -134.644307 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -49.479 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: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -553.132813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.791589 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.166 local terms energy: -153.326919 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -47.455 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -614.263861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.263861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.547869 (E_RNA) where: Base-Base interactions energy: -451.642 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.041 local terms energy: -162.864033 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -602.400798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.400798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627777 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.004 local terms energy: -164.588026 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -603.006300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.006300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141313 (E_RNA) where: Base-Base interactions energy: -448.407 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.002 local terms energy: -154.732493 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -585.251506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662575 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.001 local terms energy: -160.799674 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -580.516868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.567226 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.018 local terms energy: -139.150093 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -48.732 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -570.795634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.119387 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.002 local terms energy: -147.943839 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -572.969728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278873 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -163.468 Base-Backbone interact. energy: 1.429 local terms energy: -153.226638 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -564.160257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343657 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.001 local terms energy: -145.452489 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.491 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: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -555.767578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.152085 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.002 local terms energy: -148.765811 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -46.174 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: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -533.822398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.822398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201458 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.036 local terms energy: -138.185260 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.966 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -601.421402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.421402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755975 (E_RNA) where: Base-Base interactions energy: -445.478 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.001 local terms energy: -156.754374 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -605.498380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.498380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516705 (E_RNA) where: Base-Base interactions energy: -445.173 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.001 local terms energy: -160.342620 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.930 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: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -602.085256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.085256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.155100 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.001 local terms energy: -160.778202 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -590.361638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.361638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491850 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.000 local terms energy: -159.674502 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.938 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: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -578.184025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.425487 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.005 local terms energy: -149.426841 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -575.356237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775605 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.001 local terms energy: -149.330877 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -573.963603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243586 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.004 local terms energy: -156.488516 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -550.034510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.034510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270030 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.004 local terms energy: -135.691791 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -551.131966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475287 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.002 local terms energy: -138.780577 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.342 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -559.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975292 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.004 local terms energy: -139.793183 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -47.635 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -605.233740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.233740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285931 (E_RNA) where: Base-Base interactions energy: -452.250 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -153.499740 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -612.053537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.053537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.201767 (E_RNA) where: Base-Base interactions energy: -447.594 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.281 local terms energy: -164.327129 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -50.644 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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -607.164352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.164352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.416581 (E_RNA) where: Base-Base interactions energy: -445.895 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.003 local terms energy: -161.518559 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -587.210239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245612 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.005 local terms energy: -152.804506 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.798 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -579.017149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402800 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.007 local terms energy: -156.780959 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -48.920 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: 459 Temperature: 1.150000 Total energy: -572.928453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006835 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.004 local terms energy: -150.309866 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -51.142 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -577.607130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.316208 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.123 local terms energy: -149.719605 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -549.436189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.436189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079579 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.281 local terms energy: -138.017657 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -556.467480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784938 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.051 local terms energy: -139.137398 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -47.142 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -555.031189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.219810 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.003 local terms energy: -135.194633 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -610.150851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.150851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.510219 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.007 local terms energy: -170.347275 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -598.042723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.042723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546551 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.239 local terms energy: -158.756978 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.135 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: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -601.828746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.828746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185702 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.015 local terms energy: -164.956032 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -50.625 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -601.337443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.337443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643267 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.002 local terms energy: -160.863514 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -578.293298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.293298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.579229 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -167.061 Base-Backbone interact. energy: 0.300 local terms energy: -143.134194 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -569.758782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017647 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.015 local terms energy: -143.553381 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.064 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -565.190490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.190490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530257 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.002 local terms energy: -142.754694 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.522 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -567.663617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.276516 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.012 local terms energy: -141.069344 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -569.070111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671702 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.006 local terms energy: -141.657635 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -561.723738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036132 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.281 local terms energy: -145.728972 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -613.767666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.767666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.098934 (E_RNA) where: Base-Base interactions energy: -446.112 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.000 local terms energy: -167.986474 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -606.998212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.998212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.455704 (E_RNA) where: Base-Base interactions energy: -442.684 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -164.770911 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -602.132948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185865 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.004 local terms energy: -156.316863 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -588.502847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601100 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.001 local terms energy: -151.336961 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -588.002882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263455 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.575 local terms energy: -168.456180 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.583 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -566.343267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.343267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513682 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.159 local terms energy: -148.496420 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -564.346204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667645 (E_RNA) where: Base-Base interactions energy: -419.142 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.032 local terms energy: -145.493036 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -567.435053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850201 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.001 local terms energy: -144.828006 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -550.788706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.788706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.043150 (E_RNA) where: Base-Base interactions energy: -411.993 where: short stacking energy: -158.595 Base-Backbone interact. energy: 0.280 local terms energy: -139.330011 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -47.476 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -556.006397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.006397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358376 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.000 local terms energy: -147.807393 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -616.755025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.755025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.868596 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.001 local terms energy: -165.582971 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -604.963988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.174263 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -164.681908 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -52.895 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -599.041082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.041082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447621 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.158 local terms energy: -161.709204 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.623 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -589.870953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779971 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.002 local terms energy: -156.685579 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -571.387071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.387071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853974 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.163 local terms energy: -151.652508 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -578.058260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225347 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.002 local terms energy: -142.598206 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.293 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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -580.974377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060604 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.001 local terms energy: -146.923310 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -49.984 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -559.758332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.228606 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.002 local terms energy: -138.544222 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -567.319010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.319010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.931971 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -143.886244 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -538.523671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.523671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.132130 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.003 local terms energy: -131.297917 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -618.512783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.512783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.806257 (E_RNA) where: Base-Base interactions energy: -447.299 where: short stacking energy: -177.267 Base-Backbone interact. energy: -0.001 local terms energy: -171.506782 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.594 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -614.486189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.486189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.859851 (E_RNA) where: Base-Base interactions energy: -446.267 where: short stacking energy: -176.972 Base-Backbone interact. energy: -0.001 local terms energy: -168.592047 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -599.230002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.230002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450965 (E_RNA) where: Base-Base interactions energy: -448.581 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.001 local terms energy: -150.868903 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.062 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -582.403787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.099079 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.022 local terms energy: -155.260258 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -48.525 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -585.282296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945547 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.297 local terms energy: -168.470451 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -52.494 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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -575.831085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806596 (E_RNA) where: Base-Base interactions energy: -421.064 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -155.741276 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -570.821200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.821200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877958 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.001 local terms energy: -144.932444 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.910 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: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -561.985993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.985993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474574 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.012 local terms energy: -137.071393 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -550.307080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453908 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.001 local terms energy: -140.197904 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -46.438 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -559.407947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.407947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.696723 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.592 local terms energy: -139.356956 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -612.368823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.368823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.591491 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.000 local terms energy: -171.268942 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -50.706 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: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -605.338947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.615575 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.001 local terms energy: -165.731787 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.732 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: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -600.801425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.801425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061686 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.003 local terms energy: -152.508353 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.140 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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -591.860001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.860001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002013 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.002 local terms energy: -160.265713 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -586.844706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087696 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -154.028459 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.586 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: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -582.297487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.297487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383791 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.004 local terms energy: -157.688253 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -576.626982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006409 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.414 local terms energy: -144.128086 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -557.279705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416488 (E_RNA) where: Base-Base interactions energy: -406.975 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.001 local terms energy: -150.440283 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -45.960 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -544.151128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.151128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515615 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.324 local terms energy: -141.396327 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -562.284997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.669818 (E_RNA) where: Base-Base interactions energy: -406.557 where: short stacking energy: -142.750 Base-Backbone interact. energy: 0.903 local terms energy: -157.015763 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.726 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: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -604.712050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.712050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.812975 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.249 local terms energy: -167.351392 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -603.520720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678751 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.000 local terms energy: -162.211966 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.600 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: 465 Temperature: 1.000000 Total energy: -603.418269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.672430 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.005 local terms energy: -154.004374 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -599.993361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463973 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.004 local terms energy: -165.341326 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -586.624447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.236238 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.001 local terms energy: -151.207841 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -576.379833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702812 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.001 local terms energy: -146.434209 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -48.347 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -572.787123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.110926 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.212 local terms energy: -157.960939 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -523.019340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.019340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.602320 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -147.412 Base-Backbone interact. energy: 1.828 local terms energy: -126.890756 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -566.303805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.675477 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.000 local terms energy: -147.060922 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.515 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -555.738504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972632 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.001 local terms energy: -144.195587 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -602.514909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.514909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756549 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.003 local terms energy: -160.733814 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -591.765823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.899622 (E_RNA) where: Base-Base interactions energy: -447.305 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.001 local terms energy: -144.593272 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -46.792 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -601.921744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129189 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.002 local terms energy: -169.103212 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -50.898 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.879030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066768 (E_RNA) where: Base-Base interactions energy: -446.052 where: short stacking energy: -175.630 Base-Backbone interact. energy: -0.000 local terms energy: -147.014261 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -587.493915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.493915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604227 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.002 local terms energy: -155.391226 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.632 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -585.843796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.843796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166335 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.001 local terms energy: -156.438918 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.793 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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -578.206540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438019 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.002 local terms energy: -144.778056 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -524.991357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.991357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.115557 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -141.199 Base-Backbone interact. energy: -0.071 local terms energy: -137.919575 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -42.599 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -562.074225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339288 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.002 local terms energy: -151.953430 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -564.331042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879354 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.445 local terms energy: -143.295810 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -50.762 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -611.941445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.941445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.983987 (E_RNA) where: Base-Base interactions energy: -446.767 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.004 local terms energy: -165.213836 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -603.157254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365897 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.587 local terms energy: -161.300584 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -598.224840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512512 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.019 local terms energy: -161.260817 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.077 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: 467 Temperature: 1.050000 Total energy: -591.975742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.975742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251728 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.002 local terms energy: -152.057721 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.944 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -580.497485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.497485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.872780 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.002 local terms energy: -146.934125 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.375 (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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -579.093396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236580 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.170 local terms energy: -149.862100 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -50.234 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: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -571.397144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.700607 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.043 local terms energy: -148.430594 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -50.159 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: 467 Temperature: 1.250000 Total energy: -571.780849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.780849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.185794 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.124 local terms energy: -144.870935 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -500.040672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.040672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.794997 (E_RNA) where: Base-Base interactions energy: -383.890 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.007 local terms energy: -117.897634 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -543.738652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.738652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.623628 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.317 local terms energy: -138.134585 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -609.169187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.291538 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.281 local terms energy: -170.187936 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -605.036499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.199914 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.000 local terms energy: -160.586938 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -594.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065491 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.003 local terms energy: -156.086893 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -593.092602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.092602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283061 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.001 local terms energy: -161.641701 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.093 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -587.205518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215527 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.157 local terms energy: -145.451232 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -583.297496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712464 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -169.010 Base-Backbone interact. energy: 0.806 local terms energy: -157.503809 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -569.311865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532610 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.108 local terms energy: -147.581248 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -572.209639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.597398 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.043 local terms energy: -154.944933 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.791 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -557.496772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741973 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.003 local terms energy: -138.192451 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -47.013 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -483.032992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.032992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.681106 (E_RNA) where: Base-Base interactions energy: -367.650 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.117 local terms energy: -115.914544 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -607.383744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.383744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670950 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.204 local terms energy: -172.778772 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -607.458572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.561522 (E_RNA) where: Base-Base interactions energy: -442.854 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.000 local terms energy: -164.706694 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -595.734982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974887 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.308 local terms energy: -152.085098 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -590.499870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737195 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.416 local terms energy: -154.560618 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -581.209578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.209578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376733 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.002 local terms energy: -154.739157 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -579.441139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.441139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721081 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.002 local terms energy: -147.176784 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -47.830 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -571.359286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891622 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.011 local terms energy: -151.386076 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -51.408 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -560.868546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.868546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.111965 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.420 local terms energy: -146.086437 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.608 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -549.323136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.323136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.789312 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.005 local terms energy: -143.864979 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -490.362483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.362483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.619317 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -136.986 Base-Backbone interact. energy: -0.001 local terms energy: -131.178690 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -615.198564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.198564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.413729 (E_RNA) where: Base-Base interactions energy: -450.102 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.001 local terms energy: -165.310723 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -49.873 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: 470 Temperature: 0.950000 Total energy: -606.512404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.628937 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.009 local terms energy: -162.298342 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -602.943381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.943381 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.000 local terms energy: -161.359772 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -594.420935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616073 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.170 local terms energy: -156.118487 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -576.384948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.481881 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.578 local terms energy: -148.228416 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -580.143296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.143296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.408350 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.004 local terms energy: -145.565710 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -571.929460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.929460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981373 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.042 local terms energy: -147.779192 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.864 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -555.768021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044776 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.577 local terms energy: -136.542795 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -547.373724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.048021 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.003 local terms energy: -139.054839 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -46.651 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: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -492.585687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.585687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.672247 (E_RNA) where: Base-Base interactions energy: -369.242 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.055 local terms energy: -124.483136 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -613.714702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.714702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.002082 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.003 local terms energy: -172.686206 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -606.451622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.630566 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.014 local terms energy: -164.291875 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -51.608 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: 471 Temperature: 1.000000 Total energy: -604.935686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.935686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102056 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.001 local terms energy: -168.174929 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -594.177412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.177412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.775921 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.003 local terms energy: -159.234730 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -587.023529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246404 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.150 local terms energy: -150.455036 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.577 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: 471 Temperature: 1.150000 Total energy: -577.392108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055132 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.123 local terms energy: -149.620868 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -579.938804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.938804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.590153 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.005 local terms energy: -151.952229 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -560.327317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.182457 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.889 local terms energy: -137.039293 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -553.825736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.019551 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.004 local terms energy: -136.506303 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -46.678 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -482.098056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.098056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.389872 (E_RNA) where: Base-Base interactions energy: -350.263 where: short stacking energy: -130.973 Base-Backbone interact. energy: -0.333 local terms energy: -133.793807 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -608.072140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.613772 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.163 local terms energy: -162.315252 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.484 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -600.936107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.936107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282098 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.001 local terms energy: -157.790115 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -594.826707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036432 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.005 local terms energy: -161.848842 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.666 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: 472 Temperature: 1.050000 Total energy: -596.016992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.016992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292480 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.003 local terms energy: -163.085286 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.234 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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -576.044302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.044302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269346 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.564 local terms energy: -155.719068 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -576.711182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089327 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.000 local terms energy: -156.221663 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -574.382154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.930212 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.002 local terms energy: -158.167607 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -555.175614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.175614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.838427 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.005 local terms energy: -132.053091 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -543.209543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692289 (E_RNA) where: Base-Base interactions energy: -403.092 where: short stacking energy: -148.647 Base-Backbone interact. energy: -0.038 local terms energy: -140.561805 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -46.949 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -482.257290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.199480 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.022 local terms energy: -129.157149 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -612.664085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.664085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.802484 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.001 local terms energy: -173.026119 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -53.258 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: 473 Temperature: 0.950000 Total energy: -607.332363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.332363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.623224 (E_RNA) where: Base-Base interactions energy: -444.814 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.011 local terms energy: -162.798119 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.264 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -595.241224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.241224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.511706 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.002 local terms energy: -162.345444 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -588.270050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373173 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.027 local terms energy: -154.704683 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -50.218 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: 473 Temperature: 1.100000 Total energy: -594.042492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.042492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393572 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.000 local terms energy: -163.313729 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -589.957639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127784 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.042 local terms energy: -147.770754 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -568.231327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.231327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.581643 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.001 local terms energy: -142.542139 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -571.768552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.019015 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.023 local terms energy: -144.824603 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -550.709048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.709048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011489 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.002 local terms energy: -133.582797 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -47.704 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -483.085812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.085812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.441998 (E_RNA) where: Base-Base interactions energy: -352.323 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.286 local terms energy: -132.832644 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -611.659657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.659657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.823748 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -174.347 Base-Backbone interact. energy: -0.001 local terms energy: -165.060321 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -601.526603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803874 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.004 local terms energy: -161.825917 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.952 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: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -595.950402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981694 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.002 local terms energy: -150.735617 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.031 (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: 474 Temperature: 1.050000 Total energy: -588.771368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379275 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.002 local terms energy: -151.714122 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -584.837287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593039 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.001 local terms energy: -155.091865 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -49.083 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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -581.782373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.782373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.068954 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.001 local terms energy: -149.930363 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -51.116 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -564.051109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.051109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184398 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.001 local terms energy: -140.817703 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -556.580274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848229 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.006 local terms energy: -137.503433 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -487.898384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.898384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.152568 (E_RNA) where: Base-Base interactions energy: -366.216 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.282 local terms energy: -123.653875 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -551.405658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951922 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.005 local terms energy: -128.759303 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -47.777 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -607.147879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266791 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.001 local terms energy: -166.904908 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -602.638947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925112 (E_RNA) where: Base-Base interactions energy: -446.888 where: short stacking energy: -175.612 Base-Backbone interact. energy: -0.043 local terms energy: -155.993678 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -597.627423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.921969 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.001 local terms energy: -158.185422 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.024 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -591.654405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.654405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.734501 (E_RNA) where: Base-Base interactions energy: -446.773 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.006 local terms energy: -144.955796 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -583.363198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474410 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.004 local terms energy: -149.836820 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -48.100 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: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -579.538829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.665725 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.012 local terms energy: -146.601380 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -576.627179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.627179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309657 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.000 local terms energy: -153.035724 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -569.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050791 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.007 local terms energy: -150.190352 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -483.884265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.884265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.977688 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -131.970 Base-Backbone interact. energy: 2.947 local terms energy: -126.214347 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -539.670773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.670773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.441558 (E_RNA) where: Base-Base interactions energy: -399.559 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.001 local terms energy: -140.881944 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -45.046 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -612.026198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.026198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.151604 (E_RNA) where: Base-Base interactions energy: -449.140 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.000 local terms energy: -163.010997 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -51.203 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: 476 Temperature: 0.950000 Total energy: -609.612573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.791195 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.000 local terms energy: -164.507388 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.858 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: 476 Temperature: 1.000000 Total energy: -600.656747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986880 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.002 local terms energy: -166.083924 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -594.150289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.150289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478913 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -174.582 Base-Backbone interact. energy: -0.000 local terms energy: -157.624041 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.599 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -591.507774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.507774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894962 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.001 local terms energy: -154.941918 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.387 (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: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -587.351219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801608 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.012 local terms energy: -156.924890 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -577.925894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.925894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618625 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.003 local terms energy: -154.661061 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -558.087472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.087472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.321273 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -150.159 Base-Backbone interact. energy: 0.051 local terms energy: -150.044663 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -46.030 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: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -538.466493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.466493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.660158 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.000 local terms energy: -139.270662 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -45.195 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: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -467.368442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.368442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.791442 (E_RNA) where: Base-Base interactions energy: -346.036 where: short stacking energy: -129.798 Base-Backbone interact. energy: -0.953 local terms energy: -123.801910 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -617.118713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.118713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.397144 (E_RNA) where: Base-Base interactions energy: -445.148 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.006 local terms energy: -172.243609 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -604.949696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.008173 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.001 local terms energy: -159.116158 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -599.160450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.351817 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -161.067852 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -589.656041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094579 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.156 local terms energy: -157.371600 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.688 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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -594.437135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.437135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894746 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -166.178 Base-Backbone interact. energy: 0.200 local terms energy: -159.525344 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -580.379484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908700 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.122 local terms energy: -158.869073 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -573.610608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094867 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.003 local terms energy: -148.019772 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -555.834166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.127287 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.001 local terms energy: -143.611331 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.841 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: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -551.438637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.438637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630636 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -148.285 Base-Backbone interact. energy: 2.130 local terms energy: -142.424424 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -46.180 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -439.285864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.285864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.317650 (E_RNA) where: Base-Base interactions energy: -320.615 where: short stacking energy: -136.302 Base-Backbone interact. energy: 0.091 local terms energy: -127.793284 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -611.673665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.673665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.952405 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.001 local terms energy: -168.004140 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -601.906786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023405 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.281 local terms energy: -163.912404 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -597.985700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519121 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.222356 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -585.791503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288955 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.018 local terms energy: -159.235851 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -583.324748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.324748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.625461 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.003 local terms energy: -154.992069 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -593.200971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387926 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.005 local terms energy: -158.767163 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.548 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -566.111092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.360080 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.003 local terms energy: -148.660663 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -50.821 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -548.174910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.174910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.417259 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.002 local terms energy: -138.791454 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -44.883 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -548.272945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780497 (E_RNA) where: Base-Base interactions energy: -416.367 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.050 local terms energy: -132.498135 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -495.833337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.833337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.259578 (E_RNA) where: Base-Base interactions energy: -374.149 where: short stacking energy: -143.546 Base-Backbone interact. energy: -0.126 local terms energy: -124.983859 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 3.426 (S_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: 479 Temperature: 0.900000 Total energy: -619.912618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.912618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.091016 (E_RNA) where: Base-Base interactions energy: -449.216 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.001 local terms energy: -170.874057 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -607.246339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.246339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494847 (E_RNA) where: Base-Base interactions energy: -443.303 where: short stacking energy: -176.955 Base-Backbone interact. energy: -0.008 local terms energy: -164.183537 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.779 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: 479 Temperature: 1.000000 Total energy: -599.691629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592982 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.749 local terms energy: -164.841435 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.556 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: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -594.133453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.133453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279783 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.001 local terms energy: -161.827611 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -582.686218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893381 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.002 local terms energy: -157.861031 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.062 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -579.844017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330290 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.124 local terms energy: -152.296624 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -561.868918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327717 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.003 local terms energy: -139.445773 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -550.428324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709554 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.078 local terms energy: -142.333511 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -47.842 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -550.057129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.057129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.247458 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.247 local terms energy: -139.562964 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -533.783228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.783228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244194 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.002 local terms energy: -125.767478 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -46.169 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -613.057572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.057572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.194864 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.041 local terms energy: -168.742018 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.201 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -601.409290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.409290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.655783 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.004 local terms energy: -165.802433 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.960 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -590.937076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.937076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588036 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.002 local terms energy: -149.488636 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -582.184630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.184630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564483 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.001 local terms energy: -159.380297 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -586.513544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772904 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.379 local terms energy: -157.412595 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.584 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: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -584.237526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.237526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.364869 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.369 local terms energy: -153.178201 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -561.275263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.275263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665731 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.000 local terms energy: -134.546794 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -560.722754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.722754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208144 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.222 local terms energy: -145.308494 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -547.339375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555276 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.570 local terms energy: -140.097006 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -44.263 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -542.889862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.889862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.395305 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.002 local terms energy: -135.197956 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -46.942 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) out arg RESULTS//1/H76-4279886f_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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -608.721389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.721389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320599 (E_RNA) where: Base-Base interactions energy: -445.848 where: short stacking energy: -174.576 Base-Backbone interact. energy: -0.000 local terms energy: -163.471961 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -50.418 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: 481 Temperature: 0.950000 Total energy: -598.452812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562842 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.001 local terms energy: -163.624114 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -597.866786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.866786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.028464 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.157 local terms energy: -163.778913 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.627 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: 481 Temperature: 1.050000 Total energy: -602.598324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.598324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917967 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.001 local terms energy: -163.982436 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -600.115648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328191 (E_RNA) where: Base-Base interactions energy: -446.134 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.156 local terms energy: -154.038177 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -49.045 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -585.380922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.693115 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.001 local terms energy: -151.810688 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.181 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -574.988991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.988991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198879 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.003 local terms energy: -159.705935 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -555.908499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.908499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.052951 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.131 local terms energy: -139.222490 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -47.482 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: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -553.580928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.580928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.092063 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.024 local terms energy: -141.325390 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -46.859 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: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -550.509625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834601 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.008 local terms energy: -132.510749 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -50.805 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -618.026686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.026686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.089011 (E_RNA) where: Base-Base interactions energy: -452.144 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.001 local terms energy: -165.944041 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -51.334 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: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -598.359972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632865 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.007 local terms energy: -161.253884 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -602.791038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.031683 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.001 local terms energy: -164.393932 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -602.653098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.653098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838948 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.001 local terms energy: -162.565915 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -48.048 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: 482 Temperature: 1.100000 Total energy: -576.250823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.250823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.476692 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.001 local terms energy: -151.263882 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -48.207 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -575.782950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887020 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.250 local terms energy: -159.387448 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -575.589251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329297 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.004 local terms energy: -154.376943 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -571.216727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.287363 (E_RNA) where: Base-Base interactions energy: -421.921 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.007 local terms energy: -149.358899 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -561.025917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390019 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.003 local terms energy: -143.215368 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -535.470130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.470130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.147564 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.742 local terms energy: -126.190014 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -611.256983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.256983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.794085 (E_RNA) where: Base-Base interactions energy: -446.889 where: short stacking energy: -178.690 Base-Backbone interact. energy: -0.001 local terms energy: -164.904322 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -50.486 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: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -604.235742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.235742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.590887 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.001 local terms energy: -172.158392 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.994 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: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -603.055657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.055657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176897 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.001 local terms energy: -159.521510 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -592.929534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250590 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.290 local terms energy: -160.339583 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -575.315530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.674937 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.002 local terms energy: -144.666317 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -568.483254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729371 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.008 local terms energy: -149.218788 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -570.605512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915322 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.005 local terms energy: -151.196666 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -46.544 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: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -566.147818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498661 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.002 local terms energy: -148.829352 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -50.594 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: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -562.244625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.244625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187995 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.505 local terms energy: -140.336517 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -49.006 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -530.673262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.673262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.169385 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.030 local terms energy: -132.378555 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -46.026 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)