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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H87-59d88448/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H87-59d88448/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (S_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: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (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: 3 Temperature: 1.100000 Total energy: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -252.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947273 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.761 local terms energy: -97.528309 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 18.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -369.844274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317345 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.205 local terms energy: -91.993535 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (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: 3 Temperature: 1.350000 Total energy: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_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: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (S_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: 4 Temperature: 1.100000 Total energy: -406.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729008 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.205 local terms energy: -124.820859 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -338.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236450 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.188 local terms energy: -111.039819 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -381.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965783 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.366 local terms energy: -116.658807 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -408.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929910 (E_RNA) where: Base-Base interactions energy: -311.855 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.199 local terms energy: -105.108528 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.020799 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.649 local terms energy: -121.701564 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -415.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.498917 (E_RNA) where: Base-Base interactions energy: -317.575 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.692 local terms energy: -107.231530 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -364.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943040 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -103.404 Base-Backbone interact. energy: 0.891 local terms energy: -110.260616 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -415.450504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.450504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.753907 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.294 local terms energy: -125.982005 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484808 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.509 local terms energy: -116.738244 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670427 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.998 local terms energy: -137.710039 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -429.842210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463360 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -104.228 Base-Backbone interact. energy: -1.735 local terms energy: -129.282182 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -432.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437674 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -117.490 Base-Backbone interact. energy: 1.317 local terms energy: -130.488070 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 9.326 (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: 6 Temperature: 1.250000 Total energy: -382.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629832 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.989 local terms energy: -125.076070 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -405.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770161 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.200 local terms energy: -119.056149 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 12.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662041 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -96.654 Base-Backbone interact. energy: 5.630 local terms energy: -118.856888 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120063 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.229 local terms energy: -131.803728 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.148119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513071 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.336 local terms energy: -118.839961 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -440.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.701730 (E_RNA) where: Base-Base interactions energy: -319.563 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.193 local terms energy: -131.945603 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 10.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -443.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949716 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.894 local terms energy: -116.944417 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.118464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430474 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.233 local terms energy: -124.824160 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 11.312 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946283 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -115.918 Base-Backbone interact. energy: 6.989 local terms energy: -116.922534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 17.540 (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: -492.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279855 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.271 local terms energy: -141.632351 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (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: 8 Temperature: 1.000000 Total energy: -468.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244868 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -137.377 Base-Backbone interact. energy: 0.947 local terms energy: -126.931656 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 15.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -474.011324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.433646 (E_RNA) where: Base-Base interactions energy: -353.905 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.232 local terms energy: -131.297115 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 11.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -456.396863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.396863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829296 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -118.384 Base-Backbone interact. energy: 0.765 local terms energy: -129.244204 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242866 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.853 local terms energy: -115.217293 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -389.312328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723128 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.908 local terms energy: -111.107084 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 13.411 (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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482397 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.419 local terms energy: -143.143270 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -476.977878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.977878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.723582 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.163 local terms energy: -138.657284 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583688 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.342 local terms energy: -136.848890 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.195 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: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_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: 9 Temperature: 1.150000 Total energy: -482.450243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.450243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401646 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -134.398 Base-Backbone interact. energy: 1.988 local terms energy: -128.779766 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851475 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.393 local terms energy: -118.211020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -477.757732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.757732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.069925 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.477 local terms energy: -140.063643 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -433.174053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.174053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.987287 (E_RNA) where: Base-Base interactions energy: -331.996 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.751 local terms energy: -116.240387 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 15.813 (S_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: 9 Temperature: 1.350000 Total energy: -384.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400079 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.830 local terms energy: -125.068523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -490.405724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.405724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225741 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.340 local terms energy: -136.166521 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 8.820 (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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -475.629591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.629591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.118649 (E_RNA) where: Base-Base interactions energy: -349.088 where: short stacking energy: -147.002 Base-Backbone interact. energy: 0.928 local terms energy: -136.959435 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -527.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782986 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.542 local terms energy: -139.438562 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.996 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: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646771 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.585 local terms energy: -125.196800 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.661 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -498.685926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.685926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.096712 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.492 local terms energy: -141.445354 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -394.150817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.150817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.282551 (E_RNA) where: Base-Base interactions energy: -293.444 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.811 local terms energy: -106.027827 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -478.080405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.080405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.800776 (E_RNA) where: Base-Base interactions energy: -350.379 where: short stacking energy: -127.493 Base-Backbone interact. energy: 0.370 local terms energy: -131.792348 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -380.843060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.461560 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.269 local terms energy: -120.691776 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -411.649278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.649278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.321506 (E_RNA) where: Base-Base interactions energy: -310.078 where: short stacking energy: -117.809 Base-Backbone interact. energy: 6.373 local terms energy: -115.616690 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 7.672 (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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -504.763033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.763033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.613362 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.248 local terms energy: -136.338300 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 5.850 (S_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: 11 Temperature: 0.950000 Total energy: -554.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447401 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.229 local terms energy: -150.247028 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -481.552506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.552506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.373645 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.353 local terms energy: -130.581600 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 10.821 (S_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: 11 Temperature: 1.050000 Total energy: -500.116614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.116614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.090291 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.334 local terms energy: -136.207331 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -478.928270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.928270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.094640 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -130.285 Base-Backbone interact. energy: -0.293 local terms energy: -128.345672 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -481.295615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.295615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.820114 (E_RNA) where: Base-Base interactions energy: -348.512 where: short stacking energy: -132.457 Base-Backbone interact. energy: -1.393 local terms energy: -138.915420 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 7.524 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -389.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.849652 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -107.298 Base-Backbone interact. energy: 1.653 local terms energy: -120.331882 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -454.202995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.202995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.369035 (E_RNA) where: Base-Base interactions energy: -338.241 where: short stacking energy: -125.917 Base-Backbone interact. energy: 1.352 local terms energy: -120.480260 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -380.041536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.041536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.732889 (E_RNA) where: Base-Base interactions energy: -279.338 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.492 local terms energy: -115.902708 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 15.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -415.760817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.760817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.761569 (E_RNA) where: Base-Base interactions energy: -295.798 where: short stacking energy: -116.589 Base-Backbone interact. energy: 0.789 local terms energy: -130.752390 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -554.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541637 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.390 local terms energy: -149.903045 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -494.034614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.604762 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.268 local terms energy: -127.520842 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -519.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915445 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.359 local terms energy: -146.289433 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 4.546 (S_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: 12 Temperature: 1.050000 Total energy: -460.662850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.662850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.260146 (E_RNA) where: Base-Base interactions energy: -344.668 where: short stacking energy: -132.858 Base-Backbone interact. energy: -0.498 local terms energy: -122.094304 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -485.502648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.502648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.993145 (E_RNA) where: Base-Base interactions energy: -354.126 where: short stacking energy: -135.592 Base-Backbone interact. energy: 0.220 local terms energy: -137.087821 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -491.778604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.778604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.177045 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -134.201 Base-Backbone interact. energy: 0.180 local terms energy: -127.916638 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -456.359261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.359261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820435 (E_RNA) where: Base-Base interactions energy: -327.762 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.291 local terms energy: -136.768181 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.891396 (E_RNA) where: Base-Base interactions energy: -290.198 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.047 local terms energy: -113.646813 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -410.452395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.452395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.439097 (E_RNA) where: Base-Base interactions energy: -304.039 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.789 local terms energy: -122.611762 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 16.987 (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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -353.086936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.086936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.322332 (E_RNA) where: Base-Base interactions energy: -259.816 where: short stacking energy: -93.997 Base-Backbone interact. energy: 1.004 local terms energy: -105.509873 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -554.974126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999623 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.347 local terms energy: -153.754539 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -537.996739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408707 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.653 local terms energy: -149.621115 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -42.060 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -482.260714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.260714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287363 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.197 local terms energy: -130.878720 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -483.445640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.445640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.992372 (E_RNA) where: Base-Base interactions energy: -350.307 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.080 local terms energy: -143.604699 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -480.656225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.656225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662689 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -139.929 Base-Backbone interact. energy: -0.908 local terms energy: -123.067856 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -33.091 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -498.697786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.697786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.938224 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.092 local terms energy: -124.578173 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -34.718 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: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -439.136026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.136026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875326 (E_RNA) where: Base-Base interactions energy: -331.598 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.695 local terms energy: -110.582250 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -427.800784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.800784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.727900 (E_RNA) where: Base-Base interactions energy: -324.022 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.656 local terms energy: -113.049355 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -363.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985852 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.341 local terms energy: -100.750462 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -368.092436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.092436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.724884 (E_RNA) where: Base-Base interactions energy: -263.144 where: short stacking energy: -106.213 Base-Backbone interact. energy: 0.221 local terms energy: -119.801833 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 14.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -552.537433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089504 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -154.832 Base-Backbone interact. energy: -1.337 local terms energy: -151.489239 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 4.552 (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: 14 Temperature: 0.950000 Total energy: -532.411032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.411032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444880 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.601 local terms energy: -142.450185 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -490.181931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.181931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.958987 (E_RNA) where: Base-Base interactions energy: -358.182 where: short stacking energy: -136.465 Base-Backbone interact. energy: 0.271 local terms energy: -137.047379 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -500.729659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.729659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.717663 (E_RNA) where: Base-Base interactions energy: -366.399 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.548 local terms energy: -138.770853 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -544.644581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.644581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078355 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.581 local terms energy: -138.635640 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -42.061 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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -460.520114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.520114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.884296 (E_RNA) where: Base-Base interactions energy: -334.463 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.437 local terms energy: -130.984688 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -459.292834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.292834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.969476 (E_RNA) where: Base-Base interactions energy: -334.678 where: short stacking energy: -125.883 Base-Backbone interact. energy: -1.545 local terms energy: -131.746854 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -466.268744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.268744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.091650 (E_RNA) where: Base-Base interactions energy: -345.658 where: short stacking energy: -134.213 Base-Backbone interact. energy: -1.481 local terms energy: -128.952380 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -352.550227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.550227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.036116 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -109.635 Base-Backbone interact. energy: -1.702 local terms energy: -99.181314 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -419.201958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.201958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.826499 (E_RNA) where: Base-Base interactions energy: -291.113 where: short stacking energy: -113.551 Base-Backbone interact. energy: 0.716 local terms energy: -140.152403 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 10.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -555.271892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455257 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.261 local terms energy: -152.217794 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -535.413362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267815 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -139.885 Base-Backbone interact. energy: -0.476 local terms energy: -143.903364 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -487.637047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.637047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.945089 (E_RNA) where: Base-Base interactions energy: -360.565 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.105 local terms energy: -134.274791 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 7.308 (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: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -547.356061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.356061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672969 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.081 local terms energy: -138.565685 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -503.845840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.845840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.293678 (E_RNA) where: Base-Base interactions energy: -365.211 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.591 local terms energy: -144.491183 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -455.498387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.498387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054495 (E_RNA) where: Base-Base interactions energy: -316.715 where: short stacking energy: -121.369 Base-Backbone interact. energy: -0.642 local terms energy: -147.697990 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 9.556 (S_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: 15 Temperature: 1.200000 Total energy: -463.612596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.612596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.925078 (E_RNA) where: Base-Base interactions energy: -339.662 where: short stacking energy: -129.891 Base-Backbone interact. energy: -0.336 local terms energy: -131.927352 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -460.474164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.474164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.269301 (E_RNA) where: Base-Base interactions energy: -340.340 where: short stacking energy: -124.854 Base-Backbone interact. energy: 2.747 local terms energy: -131.675589 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -380.131792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.131792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998190 (E_RNA) where: Base-Base interactions energy: -276.807 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.798 local terms energy: -113.393307 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -435.430588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.430588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.274473 (E_RNA) where: Base-Base interactions energy: -334.468 where: short stacking energy: -120.760 Base-Backbone interact. energy: 1.033 local terms energy: -111.839337 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -545.772660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.772660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.171309 (E_RNA) where: Base-Base interactions energy: -393.839 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.599 local terms energy: -154.733381 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -541.235573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551054 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.068 local terms energy: -141.849061 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -555.332767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433792 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.004 local terms energy: -142.254968 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -46.100 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -477.771537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.771537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.216286 (E_RNA) where: Base-Base interactions energy: -347.592 where: short stacking energy: -137.313 Base-Backbone interact. energy: 1.131 local terms energy: -141.755483 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 10.445 (S_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: 16 Temperature: 1.100000 Total energy: -482.824593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.824593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.697949 (E_RNA) where: Base-Base interactions energy: -360.402 where: short stacking energy: -137.416 Base-Backbone interact. energy: 0.161 local terms energy: -131.456192 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 8.873 (S_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: 16 Temperature: 1.150000 Total energy: -485.821869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.821869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.228646 (E_RNA) where: Base-Base interactions energy: -362.095 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.566 local terms energy: -133.567441 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 10.407 (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: 16 Temperature: 1.200000 Total energy: -453.843121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.843121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.210308 (E_RNA) where: Base-Base interactions energy: -337.029 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.265 local terms energy: -126.916177 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 10.367 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -442.600459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.600459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.830895 (E_RNA) where: Base-Base interactions energy: -321.832 where: short stacking energy: -125.640 Base-Backbone interact. energy: -1.110 local terms energy: -129.888985 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -473.338603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.338603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.566544 (E_RNA) where: Base-Base interactions energy: -340.087 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.042 local terms energy: -138.437043 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -339.168626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.168626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.347157 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.182 local terms energy: -104.702151 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 14.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -561.844421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.844421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484791 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.588 local terms energy: -145.209225 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -38.580 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -567.101897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.101897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321793 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.003 local terms energy: -149.088303 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -528.339963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.681705 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.322 local terms energy: -142.411521 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -473.763370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.763370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.632984 (E_RNA) where: Base-Base interactions energy: -346.574 where: short stacking energy: -133.382 Base-Backbone interact. energy: -0.302 local terms energy: -136.756928 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -482.638835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.638835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.311436 (E_RNA) where: Base-Base interactions energy: -355.495 where: short stacking energy: -139.691 Base-Backbone interact. energy: 0.487 local terms energy: -136.302979 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -482.892941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.892941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425569 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.476 local terms energy: -141.544948 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 8.533 (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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -443.407845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.407845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.195957 (E_RNA) where: Base-Base interactions energy: -327.369 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.910 local terms energy: -126.916766 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 11.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -441.408755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.408755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.302337 (E_RNA) where: Base-Base interactions energy: -322.631 where: short stacking energy: -117.742 Base-Backbone interact. energy: 4.982 local terms energy: -129.653072 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -478.524218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.524218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295085 (E_RNA) where: Base-Base interactions energy: -362.242 where: short stacking energy: -140.159 Base-Backbone interact. energy: 1.242 local terms energy: -122.295057 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 4.771 (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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -290.692962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.692962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.386752 (E_RNA) where: Base-Base interactions energy: -215.105 where: short stacking energy: -91.238 Base-Backbone interact. energy: 0.049 local terms energy: -104.654135 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 28.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -588.843460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172932 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -152.285111 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -559.203156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.203156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194497 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.522 local terms energy: -141.347944 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -531.484759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.162557 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -142.311 Base-Backbone interact. energy: 0.269 local terms energy: -145.304155 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -473.358163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.358163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.506264 (E_RNA) where: Base-Base interactions energy: -347.462 where: short stacking energy: -128.591 Base-Backbone interact. energy: 2.373 local terms energy: -137.416822 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -492.722229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.722229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400209 (E_RNA) where: Base-Base interactions energy: -357.953 where: short stacking energy: -136.507 Base-Backbone interact. energy: -1.287 local terms energy: -138.159719 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -475.283805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.283805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.008081 (E_RNA) where: Base-Base interactions energy: -352.247 where: short stacking energy: -142.606 Base-Backbone interact. energy: 0.129 local terms energy: -132.890357 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -476.082621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.082621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.496053 (E_RNA) where: Base-Base interactions energy: -348.499 where: short stacking energy: -135.880 Base-Backbone interact. energy: 2.418 local terms energy: -134.415122 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 4.413 (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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -453.446736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.446736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.128148 (E_RNA) where: Base-Base interactions energy: -329.439 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.924 local terms energy: -131.764513 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -487.700629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.098592 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -140.419 Base-Backbone interact. energy: -0.664 local terms energy: -117.445595 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -323.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.578596 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -91.180 Base-Backbone interact. energy: -1.234 local terms energy: -110.481809 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 24.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -602.924293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.924293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991879 (E_RNA) where: Base-Base interactions energy: -449.311 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.000 local terms energy: -153.900372 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -556.670021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857652 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.532 local terms energy: -142.298259 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -525.159738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.159738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.175412 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.467 local terms energy: -132.986277 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -512.453172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.453172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499561 (E_RNA) where: Base-Base interactions energy: -371.388 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.943 local terms energy: -145.168174 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -493.958704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.958704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.024536 (E_RNA) where: Base-Base interactions energy: -358.756 where: short stacking energy: -137.562 Base-Backbone interact. energy: 0.255 local terms energy: -140.523397 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -465.480126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.480126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.820698 (E_RNA) where: Base-Base interactions energy: -340.690 where: short stacking energy: -136.240 Base-Backbone interact. energy: 0.530 local terms energy: -133.659840 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -464.572984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.572984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.640889 (E_RNA) where: Base-Base interactions energy: -350.028 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.552 local terms energy: -123.060835 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 9.068 (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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -448.169010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.169010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.166897 (E_RNA) where: Base-Base interactions energy: -331.985 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.230 local terms energy: -127.178184 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 10.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -456.989012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.989012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.005705 (E_RNA) where: Base-Base interactions energy: -339.294 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.494 local terms energy: -128.217949 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 11.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -330.149884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.149884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969033 (E_RNA) where: Base-Base interactions energy: -244.526 where: short stacking energy: -90.080 Base-Backbone interact. energy: 0.490 local terms energy: -102.932518 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 16.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -600.734753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.734753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972934 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.290 local terms energy: -161.350254 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -564.066932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.066932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070997 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -163.804 Base-Backbone interact. energy: 0.174 local terms energy: -139.336576 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -41.561 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -520.214692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.214692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.750350 (E_RNA) where: Base-Base interactions energy: -388.496 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.420 local terms energy: -138.833684 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -506.441150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.441150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.531126 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -142.205 Base-Backbone interact. energy: -0.686 local terms energy: -145.944964 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -506.318577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.318577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.447191 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -140.942 Base-Backbone interact. energy: -1.373 local terms energy: -137.743029 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -38.959 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: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -465.672852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.672852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.802513 (E_RNA) where: Base-Base interactions energy: -353.276 where: short stacking energy: -122.384 Base-Backbone interact. energy: -0.211 local terms energy: -115.315187 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -466.679815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.679815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.254375 (E_RNA) where: Base-Base interactions energy: -349.469 where: short stacking energy: -129.061 Base-Backbone interact. energy: -0.594 local terms energy: -122.191223 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 5.575 (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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -446.715450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.715450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.219049 (E_RNA) where: Base-Base interactions energy: -324.338 where: short stacking energy: -134.731 Base-Backbone interact. energy: -0.039 local terms energy: -132.842970 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -469.364750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.364750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404312 (E_RNA) where: Base-Base interactions energy: -344.382 where: short stacking energy: -131.975 Base-Backbone interact. energy: -0.387 local terms energy: -128.635340 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -342.396788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.396788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.665553 (E_RNA) where: Base-Base interactions energy: -264.217 where: short stacking energy: -87.342 Base-Backbone interact. energy: -1.342 local terms energy: -88.530383 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -605.630493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883634 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.003 local terms energy: -167.485279 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.393 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -565.285205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.285205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405665 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.459 local terms energy: -153.171459 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -523.973730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.973730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.185585 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.638 local terms energy: -146.409352 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -523.357059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.357059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456928 (E_RNA) where: Base-Base interactions energy: -381.539 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.127 local terms energy: -144.790648 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 3.100 (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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -500.602859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.602859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.060879 (E_RNA) where: Base-Base interactions energy: -369.537 where: short stacking energy: -141.325 Base-Backbone interact. energy: 1.078 local terms energy: -137.601425 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 5.458 (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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -468.980074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.980074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.052723 (E_RNA) where: Base-Base interactions energy: -357.630 where: short stacking energy: -140.094 Base-Backbone interact. energy: 0.094 local terms energy: -122.732744 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -472.779544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.779544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.103492 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -134.984 Base-Backbone interact. energy: 4.976 local terms energy: -122.835802 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 9.324 (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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -498.276333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.276333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.205145 (E_RNA) where: Base-Base interactions energy: -365.873 where: short stacking energy: -138.942 Base-Backbone interact. energy: -1.069 local terms energy: -134.262777 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -439.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.096439 (E_RNA) where: Base-Base interactions energy: -325.985 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.761 local terms energy: -126.864903 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 13.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -301.816418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.816418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.878923 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -82.812 Base-Backbone interact. energy: -1.742 local terms energy: -107.164291 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 22.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -610.817673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.817673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.884637 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.002 local terms energy: -170.267861 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -564.433988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.433988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537669 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.607 local terms energy: -149.743258 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -529.802636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.038277 (E_RNA) where: Base-Base interactions energy: -377.489 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.772 local terms energy: -157.777356 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 6.236 (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: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -505.601556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.601556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533285 (E_RNA) where: Base-Base interactions energy: -376.198 where: short stacking energy: -138.799 Base-Backbone interact. energy: -2.238 local terms energy: -136.255700 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -500.951358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.951358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.664399 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -139.396 Base-Backbone interact. energy: -1.128 local terms energy: -141.379958 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -481.505920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.505920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.113226 (E_RNA) where: Base-Base interactions energy: -355.498 where: short stacking energy: -125.705 Base-Backbone interact. energy: -1.497 local terms energy: -132.117910 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -491.487152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.487152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315398 (E_RNA) where: Base-Base interactions energy: -368.564 where: short stacking energy: -136.775 Base-Backbone interact. energy: -1.538 local terms energy: -126.213701 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -450.221718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.221718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.174205 (E_RNA) where: Base-Base interactions energy: -311.266 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.618 local terms energy: -145.290388 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -457.195819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.195819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.179008 (E_RNA) where: Base-Base interactions energy: -340.915 where: short stacking energy: -135.075 Base-Backbone interact. energy: 0.278 local terms energy: -125.542035 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -354.004571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.004571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.179693 (E_RNA) where: Base-Base interactions energy: -259.113 where: short stacking energy: -104.937 Base-Backbone interact. energy: 0.234 local terms energy: -115.300786 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 20.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -609.053315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.053315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.413136 (E_RNA) where: Base-Base interactions energy: -447.187 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.002 local terms energy: -162.223712 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.677 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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -565.165862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398011 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.536 local terms energy: -144.818085 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -528.423516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.423516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.407212 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.415 local terms energy: -139.523360 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -39.001 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -517.414426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.414426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.255675 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.576 local terms energy: -139.227839 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -503.465274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.465274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.509629 (E_RNA) where: Base-Base interactions energy: -377.838 where: short stacking energy: -138.188 Base-Backbone interact. energy: 0.875 local terms energy: -131.546114 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -494.058578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.058578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.803054 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.037 local terms energy: -131.027049 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -487.735629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.735629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.532175 (E_RNA) where: Base-Base interactions energy: -354.162 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.465 local terms energy: -142.589993 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -465.873978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.873978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.964584 (E_RNA) where: Base-Base interactions energy: -346.139 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.260 local terms energy: -130.018167 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 10.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -454.648500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.648500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.843430 (E_RNA) where: Base-Base interactions energy: -316.840 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.429 local terms energy: -143.575116 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -380.035364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.035364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.219964 (E_RNA) where: Base-Base interactions energy: -284.688 where: short stacking energy: -104.841 Base-Backbone interact. energy: 0.582 local terms energy: -105.113596 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -609.784009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.784009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.153248 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.158 local terms energy: -171.886561 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -48.997 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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -558.714316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.714316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356805 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.575 local terms energy: -142.794980 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -41.519 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: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -524.489072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.489072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.875781 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -141.601 Base-Backbone interact. energy: 0.025 local terms energy: -144.357499 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -517.026543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.026543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.483308 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.530 local terms energy: -125.437033 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -521.692945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.692945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247223 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.488 local terms energy: -134.237961 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -505.479442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.479442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.743376 (E_RNA) where: Base-Base interactions energy: -375.157 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.638 local terms energy: -135.432677 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -493.840809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.840809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.793044 (E_RNA) where: Base-Base interactions energy: -357.232 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.300 local terms energy: -147.712048 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -464.301901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.301901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.594035 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.445 local terms energy: -125.220533 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -428.731654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.731654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.435849 (E_RNA) where: Base-Base interactions energy: -325.975 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.202 local terms energy: -108.440684 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -458.227852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.227852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.932848 (E_RNA) where: Base-Base interactions energy: -333.777 where: short stacking energy: -128.900 Base-Backbone interact. energy: -0.763 local terms energy: -129.392754 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 5.705 (S_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: 25 Temperature: 0.900000 Total energy: -604.967872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109844 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.003 local terms energy: -163.530611 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -49.713 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -540.104804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.104804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.186597 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -147.111 Base-Backbone interact. energy: 0.221 local terms energy: -145.974279 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -566.934170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.934170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.339786 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.604 local terms energy: -139.927023 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -524.797414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.938815 (E_RNA) where: Base-Base interactions energy: -380.583 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.095 local terms energy: -151.261662 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 7.141 (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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -527.626672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.626672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.825185 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.806 local terms energy: -146.174448 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -522.795172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.795172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.254838 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.902 local terms energy: -135.163882 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -40.056 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: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -462.803815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.803815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.824148 (E_RNA) where: Base-Base interactions energy: -351.944 where: short stacking energy: -126.094 Base-Backbone interact. energy: 0.137 local terms energy: -119.419702 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -435.278891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.278891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.066652 (E_RNA) where: Base-Base interactions energy: -316.263 where: short stacking energy: -119.810 Base-Backbone interact. energy: 0.497 local terms energy: -126.546870 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -454.761504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.761504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.981316 (E_RNA) where: Base-Base interactions energy: -336.502 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.952 local terms energy: -128.023790 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -450.526757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.526757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.601999 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.100 local terms energy: -131.537476 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -546.118504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.118504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430241 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -150.379 Base-Backbone interact. energy: 0.430 local terms energy: -145.396373 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -38.883 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: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -602.032536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161544 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.124 local terms energy: -162.526655 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -525.295304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.295304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.827009 (E_RNA) where: Base-Base interactions energy: -389.511 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.568 local terms energy: -137.747370 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -547.813428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.052980 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -146.347 Base-Backbone interact. energy: 0.079 local terms energy: -145.875988 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -44.518 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: 26 Temperature: 1.100000 Total energy: -520.829496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.829496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.120656 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.289 local terms energy: -126.542793 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -510.935146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.935146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.441023 (E_RNA) where: Base-Base interactions energy: -377.588 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.470 local terms energy: -139.555141 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -444.651439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.651439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.855157 (E_RNA) where: Base-Base interactions energy: -324.196 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.044 local terms energy: -129.615075 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -465.207819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.207819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.016823 (E_RNA) where: Base-Base interactions energy: -342.978 where: short stacking energy: -122.845 Base-Backbone interact. energy: 0.768 local terms energy: -127.806578 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -472.641475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.641475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986455 (E_RNA) where: Base-Base interactions energy: -356.168 where: short stacking energy: -130.470 Base-Backbone interact. energy: 1.245 local terms energy: -123.063971 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -443.338380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.338380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.742302 (E_RNA) where: Base-Base interactions energy: -327.879 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.756 local terms energy: -121.107596 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 6.404 (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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -540.375467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.375467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431894 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -149.423 Base-Backbone interact. energy: 0.518 local terms energy: -147.393603 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -606.313579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.313579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455880 (E_RNA) where: Base-Base interactions energy: -450.232 where: short stacking energy: -174.970 Base-Backbone interact. energy: -0.004 local terms energy: -156.699753 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -539.241286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.241286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399534 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -152.933 Base-Backbone interact. energy: -1.074 local terms energy: -150.357946 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -533.983932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.983932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.111959 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -144.083 Base-Backbone interact. energy: -1.882 local terms energy: -145.540949 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 5.128 (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: 27 Temperature: 1.100000 Total energy: -545.232553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030409 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.361 local terms energy: -137.826283 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -512.456556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.456556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.498076 (E_RNA) where: Base-Base interactions energy: -383.299 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.794 local terms energy: -129.405110 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -445.676112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.676112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.935187 (E_RNA) where: Base-Base interactions energy: -321.221 where: short stacking energy: -116.722 Base-Backbone interact. energy: 0.005 local terms energy: -127.719125 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 3.259 (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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -463.156420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.156420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.714335 (E_RNA) where: Base-Base interactions energy: -340.968 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.005 local terms energy: -125.742088 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 3.558 (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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -468.809507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.809507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.297333 (E_RNA) where: Base-Base interactions energy: -341.229 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.331 local terms energy: -137.738178 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 10.488 (S_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: 27 Temperature: 1.350000 Total energy: -443.173399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.173399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.429605 (E_RNA) where: Base-Base interactions energy: -338.283 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.824 local terms energy: -117.323046 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 13.256 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -600.875535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.875535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905036 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.000 local terms energy: -160.505606 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -542.487700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.487700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.752150 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.622 local terms energy: -154.127639 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -531.317982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.317982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.174247 (E_RNA) where: Base-Base interactions energy: -391.015 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.668 local terms energy: -142.491124 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -530.238237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.238237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.352648 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.996 local terms energy: -136.218423 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 6.114 (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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -535.449948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730131 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -151.825 Base-Backbone interact. energy: 0.483 local terms energy: -135.370867 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -43.924 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: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -541.207477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.207477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463117 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.524 local terms energy: -135.250282 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -493.336483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.336483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.363289 (E_RNA) where: Base-Base interactions energy: -361.742 where: short stacking energy: -128.921 Base-Backbone interact. energy: 1.322 local terms energy: -133.943758 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -458.387235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.387235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.425164 (E_RNA) where: Base-Base interactions energy: -339.068 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.387 local terms energy: -122.970346 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -460.527645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.527645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.874040 (E_RNA) where: Base-Base interactions energy: -343.487 where: short stacking energy: -127.186 Base-Backbone interact. energy: -0.474 local terms energy: -121.912453 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -457.558559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.558559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.320896 (E_RNA) where: Base-Base interactions energy: -335.008 where: short stacking energy: -129.041 Base-Backbone interact. energy: -0.130 local terms energy: -127.182978 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 4.762 (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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -609.938412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.938412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.125205 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.173 local terms energy: -168.752607 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.562 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -543.493125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.493125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.730142 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -149.888 Base-Backbone interact. energy: 0.262 local terms energy: -145.174925 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -43.018 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -539.315565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.486424 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -146.266 Base-Backbone interact. energy: -1.651 local terms energy: -151.051684 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -538.962525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.962525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.323203 (E_RNA) where: Base-Base interactions energy: -408.191 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.935 local terms energy: -130.197044 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -512.969403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.969403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.530025 (E_RNA) where: Base-Base interactions energy: -377.885 where: short stacking energy: -142.783 Base-Backbone interact. energy: -1.175 local terms energy: -139.469540 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 5.561 (S_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: 29 Temperature: 1.150000 Total energy: -530.866476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.866476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.335601 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.461 local terms energy: -133.137283 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -486.332111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.332111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.524991 (E_RNA) where: Base-Base interactions energy: -360.325 where: short stacking energy: -134.052 Base-Backbone interact. energy: -0.006 local terms energy: -128.193932 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -470.243809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.243809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.790695 (E_RNA) where: Base-Base interactions energy: -350.242 where: short stacking energy: -135.075 Base-Backbone interact. energy: 1.583 local terms energy: -126.131089 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -443.841334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.841334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.730447 (E_RNA) where: Base-Base interactions energy: -325.937 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.348 local terms energy: -128.445499 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 10.889 (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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -428.630223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.630223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.088681 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.156 local terms energy: -119.772633 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 15.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -607.927311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.927311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.148913 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.001 local terms energy: -163.088084 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -568.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.576306 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.471 local terms energy: -158.159166 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -41.249 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -552.247166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.247166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.893553 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.589 local terms energy: -138.629252 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -535.007869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.170928 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.509 local terms energy: -145.667948 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -546.858577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.198543 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.294 local terms energy: -149.201882 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -513.873002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.873002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.347650 (E_RNA) where: Base-Base interactions energy: -387.218 where: short stacking energy: -146.435 Base-Backbone interact. energy: -1.082 local terms energy: -128.047630 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -471.546169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.546169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.753675 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.303 local terms energy: -128.099359 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -472.483966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.483966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.033202 (E_RNA) where: Base-Base interactions energy: -341.030 where: short stacking energy: -128.544 Base-Backbone interact. energy: -0.024 local terms energy: -134.978571 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -446.102617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.102617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.037714 (E_RNA) where: Base-Base interactions energy: -331.594 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.439 local terms energy: -124.005470 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -439.395765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.395765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.231126 (E_RNA) where: Base-Base interactions energy: -316.940 where: short stacking energy: -116.550 Base-Backbone interact. energy: -1.060 local terms energy: -129.230257 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -604.508923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.508923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.805094 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.002 local terms energy: -163.226371 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -556.389775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749686 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.420 local terms energy: -145.558365 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -548.428544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258166 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -150.742 Base-Backbone interact. energy: -1.142 local terms energy: -146.290313 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -40.926 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -556.555026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.555026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787682 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.243 local terms energy: -153.237347 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 4.233 (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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -562.561627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.561627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298703 (E_RNA) where: Base-Base interactions energy: -413.985 where: short stacking energy: -156.223 Base-Backbone interact. energy: 0.063 local terms energy: -149.443295 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -514.402397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.402397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.016323 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.764 local terms energy: -137.737751 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -469.653288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.653288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.462871 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -134.669 Base-Backbone interact. energy: 7.878 local terms energy: -126.230538 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -465.695986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.695986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.183582 (E_RNA) where: Base-Base interactions energy: -350.365 where: short stacking energy: -128.301 Base-Backbone interact. energy: -0.738 local terms energy: -118.080592 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -435.120950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.120950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.536466 (E_RNA) where: Base-Base interactions energy: -310.444 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.629 local terms energy: -134.463879 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -437.206428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.206428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.403561 (E_RNA) where: Base-Base interactions energy: -335.863 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.756 local terms energy: -112.784328 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -603.366443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.366443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412656 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.165 local terms energy: -162.075276 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.552 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -550.575306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.833842 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -150.345 Base-Backbone interact. energy: 1.298 local terms energy: -136.944060 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -573.810570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180736 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.288 local terms energy: -153.023659 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -43.482 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -583.729052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009761 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.396 local terms energy: -151.346751 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -563.455068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.503149 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.311 local terms energy: -148.782839 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -42.731 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -515.491416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.491416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.202501 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -143.408 Base-Backbone interact. energy: -0.781 local terms energy: -133.324356 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -471.413846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.413846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.085403 (E_RNA) where: Base-Base interactions energy: -358.386 where: short stacking energy: -135.854 Base-Backbone interact. energy: 0.795 local terms energy: -116.494234 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 2.672 (S_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: 32 Temperature: 1.250000 Total energy: -470.110808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.110808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.438600 (E_RNA) where: Base-Base interactions energy: -347.857 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.363 local terms energy: -126.217752 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 4.328 (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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -443.232155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.232155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.456174 (E_RNA) where: Base-Base interactions energy: -322.041 where: short stacking energy: -116.258 Base-Backbone interact. energy: -0.624 local terms energy: -130.791160 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -446.365721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.365721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.532356 (E_RNA) where: Base-Base interactions energy: -335.506 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.504 local terms energy: -122.522537 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 12.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -599.755142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.755142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.311469 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.294 local terms energy: -160.607456 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -579.282493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318613 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.615 local terms energy: -147.820236 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -44.758 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -549.948659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.948659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737730 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -145.930 Base-Backbone interact. energy: 2.965 local terms energy: -148.964278 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -574.588398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689121 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.431 local terms energy: -147.070031 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -557.053780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.053780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.466767 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.297 local terms energy: -139.769789 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -44.486 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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -498.016174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.016174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.221343 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -139.179 Base-Backbone interact. energy: 0.218 local terms energy: -125.283956 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 6.205 (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: 33 Temperature: 1.200000 Total energy: -471.147774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.147774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.875129 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.112 local terms energy: -111.492735 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -452.783335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.783335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.557167 (E_RNA) where: Base-Base interactions energy: -344.347 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.364 local terms energy: -118.846733 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 10.774 (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: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -473.847063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.847063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.938202 (E_RNA) where: Base-Base interactions energy: -353.359 where: short stacking energy: -130.692 Base-Backbone interact. energy: 0.038 local terms energy: -127.616724 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 7.091 (S_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: 33 Temperature: 1.350000 Total energy: -441.905673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.905673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.924408 (E_RNA) where: Base-Base interactions energy: -342.457 where: short stacking energy: -124.572 Base-Backbone interact. energy: -1.357 local terms energy: -105.110440 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -39.297 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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -605.714509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.714509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.860368 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.224 local terms energy: -165.811549 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -51.245 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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -569.900736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001014 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.287 local terms energy: -152.271199 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -567.120831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487832 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.659 local terms energy: -141.773892 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -550.442674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.442674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.948283 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -150.764 Base-Backbone interact. energy: 2.113 local terms energy: -147.957476 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.506 (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: 34 Temperature: 1.100000 Total energy: -516.898162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.898162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.064448 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -143.879 Base-Backbone interact. energy: 0.043 local terms energy: -144.614168 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -552.428671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.884986 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.317 local terms energy: -154.355312 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -484.443797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.443797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.027548 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.366 local terms energy: -126.573631 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -447.906970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.906970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.855550 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -118.211 Base-Backbone interact. energy: -1.019 local terms energy: -122.760601 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 4.949 (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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -460.275911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.275911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.069835 (E_RNA) where: Base-Base interactions energy: -333.323 where: short stacking energy: -129.417 Base-Backbone interact. energy: 0.828 local terms energy: -133.574854 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 5.794 (S_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: 34 Temperature: 1.350000 Total energy: -436.136746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.136746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.086027 (E_RNA) where: Base-Base interactions energy: -327.572 where: short stacking energy: -127.474 Base-Backbone interact. energy: -1.236 local terms energy: -123.278541 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 15.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -609.243585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.243585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.461550 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.002 local terms energy: -167.111663 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -576.548894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.993092 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.733 local terms energy: -151.822545 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -574.245014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482667 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.568 local terms energy: -150.403346 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -44.912 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -556.112469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.112469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903282 (E_RNA) where: Base-Base interactions energy: -413.183 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.749 local terms energy: -144.971563 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -511.587394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.587394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.230417 (E_RNA) where: Base-Base interactions energy: -372.158 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.612 local terms energy: -143.459838 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -553.882355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.882355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.657817 (E_RNA) where: Base-Base interactions energy: -407.746 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.478 local terms energy: -146.434062 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -477.113599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.113599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.217069 (E_RNA) where: Base-Base interactions energy: -358.187 where: short stacking energy: -127.962 Base-Backbone interact. energy: 0.853 local terms energy: -122.883176 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -468.728962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.728962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.856419 (E_RNA) where: Base-Base interactions energy: -340.209 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.428 local terms energy: -130.219254 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -452.006377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.006377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.964709 (E_RNA) where: Base-Base interactions energy: -339.041 where: short stacking energy: -127.870 Base-Backbone interact. energy: -0.977 local terms energy: -121.947142 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -456.964891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.964891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.007473 (E_RNA) where: Base-Base interactions energy: -346.463 where: short stacking energy: -132.992 Base-Backbone interact. energy: -0.509 local terms energy: -121.035585 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -616.446046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.520774 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.037 local terms energy: -172.449890 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.234 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -588.831670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.831670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.964324 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.313 local terms energy: -155.742936 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -566.285288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.572511 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -158.378 Base-Backbone interact. energy: 1.376 local terms energy: -154.655184 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 3.287 (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: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -570.039799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623220 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -157.240 Base-Backbone interact. energy: 1.213 local terms energy: -149.757510 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -564.911564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940222 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.736 local terms energy: -150.204156 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -515.543259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.543259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904720 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -142.034 Base-Backbone interact. energy: 2.578 local terms energy: -140.839491 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -483.566860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.566860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.207783 (E_RNA) where: Base-Base interactions energy: -352.782 where: short stacking energy: -135.815 Base-Backbone interact. energy: 1.720 local terms energy: -135.085225 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -471.455302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.455302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559246 (E_RNA) where: Base-Base interactions energy: -335.580 where: short stacking energy: -129.840 Base-Backbone interact. energy: 0.456 local terms energy: -138.435097 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -455.787438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.787438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.083605 (E_RNA) where: Base-Base interactions energy: -342.534 where: short stacking energy: -127.693 Base-Backbone interact. energy: 1.365 local terms energy: -127.914234 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 13.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -435.531012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.531012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.010855 (E_RNA) where: Base-Base interactions energy: -326.009 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.339 local terms energy: -123.662859 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 14.480 (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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -609.668944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.668944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.816030 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.002 local terms energy: -169.601142 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -584.991928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154171 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.364 local terms energy: -159.583480 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.499 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: 37 Temperature: 1.000000 Total energy: -558.466712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.466712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974116 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.665 local terms energy: -144.162237 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -560.742313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113645 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.148 local terms energy: -141.627450 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -552.634950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.040804 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.407 local terms energy: -138.034829 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -45.751 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -470.843780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.333766 (E_RNA) where: Base-Base interactions energy: -342.964 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.902 local terms energy: -129.468007 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -508.962044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.962044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.226482 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.642 local terms energy: -129.450777 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -465.322477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.322477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.830428 (E_RNA) where: Base-Base interactions energy: -359.096 where: short stacking energy: -140.018 Base-Backbone interact. energy: 0.396 local terms energy: -128.130181 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 21.508 (S_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: 37 Temperature: 1.300000 Total energy: -448.179302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.179302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.592282 (E_RNA) where: Base-Base interactions energy: -326.759 where: short stacking energy: -127.531 Base-Backbone interact. energy: 1.085 local terms energy: -126.918674 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 4.413 (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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -455.614298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.614298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.578633 (E_RNA) where: Base-Base interactions energy: -345.944 where: short stacking energy: -135.082 Base-Backbone interact. energy: 0.043 local terms energy: -116.676900 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -587.778485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838982 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.310 local terms energy: -157.106288 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -45.886 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -593.733168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976834 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.003 local terms energy: -159.339038 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -568.966481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.143397 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.494 local terms energy: -147.649984 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -45.717 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -549.226978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.771365 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -156.701 Base-Backbone interact. energy: 1.205 local terms energy: -141.216505 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -558.658686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.658686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889094 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.299 local terms energy: -137.527187 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -43.684 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: 38 Temperature: 1.150000 Total energy: -472.627389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.627389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.289804 (E_RNA) where: Base-Base interactions energy: -340.770 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.289 local terms energy: -136.254198 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -512.593447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.593447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534693 (E_RNA) where: Base-Base interactions energy: -376.359 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.494 local terms energy: -140.019360 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -454.277787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.277787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.181876 (E_RNA) where: Base-Base interactions energy: -340.291 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.592 local terms energy: -123.298547 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -424.572944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.572944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.523774 (E_RNA) where: Base-Base interactions energy: -309.965 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.106 local terms energy: -118.452968 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 3.951 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -446.457999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.457999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.361609 (E_RNA) where: Base-Base interactions energy: -323.316 where: short stacking energy: -122.657 Base-Backbone interact. energy: -1.055 local terms energy: -128.990324 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 6.904 (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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -587.022604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145906 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.300 local terms energy: -157.300189 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -602.039325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.039325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.290589 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.000 local terms energy: -160.324537 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -47.708 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -575.112626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.112626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352622 (E_RNA) where: Base-Base interactions energy: -420.689 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.442 local terms energy: -154.221588 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -44.740 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -567.104809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310612 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.297 local terms energy: -151.995661 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -42.822 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -543.724086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.724086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.882650 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -145.154 Base-Backbone interact. energy: -0.529 local terms energy: -149.371119 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -526.317071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.317071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.091382 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.721 local terms energy: -137.792758 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -482.432577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.432577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108316 (E_RNA) where: Base-Base interactions energy: -349.469 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.115 local terms energy: -137.524661 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -460.901436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.901436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.623696 (E_RNA) where: Base-Base interactions energy: -341.988 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.450 local terms energy: -129.184949 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 10.722 (S_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: 39 Temperature: 1.300000 Total energy: -463.118124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.118124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.881705 (E_RNA) where: Base-Base interactions energy: -350.222 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.808 local terms energy: -124.851528 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -40.052 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -453.627436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.627436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.962994 (E_RNA) where: Base-Base interactions energy: -336.757 where: short stacking energy: -136.742 Base-Backbone interact. energy: -1.712 local terms energy: -125.493961 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -602.334440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749440 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.001 local terms energy: -165.343518 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -584.676529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949316 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.480 local terms energy: -165.577175 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -571.818659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013168 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.531 local terms energy: -144.722445 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -44.755 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -568.028498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.028498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206971 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.631 local terms energy: -146.891828 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -45.229 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -530.441669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.441669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445757 (E_RNA) where: Base-Base interactions energy: -390.738 where: short stacking energy: -144.735 Base-Backbone interact. energy: -1.454 local terms energy: -143.253419 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -537.355295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564613 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -145.857 Base-Backbone interact. energy: -1.166 local terms energy: -127.684480 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -43.210 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -490.586301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.586301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.891963 (E_RNA) where: Base-Base interactions energy: -356.924 where: short stacking energy: -128.553 Base-Backbone interact. energy: 0.759 local terms energy: -136.726717 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -447.308275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.308275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.428897 (E_RNA) where: Base-Base interactions energy: -328.369 where: short stacking energy: -127.063 Base-Backbone interact. energy: 1.122 local terms energy: -125.181469 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -460.370213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.370213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067907 (E_RNA) where: Base-Base interactions energy: -350.178 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.900 local terms energy: -118.147167 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 8.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -442.457567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.457567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.857346 (E_RNA) where: Base-Base interactions energy: -344.385 where: short stacking energy: -125.853 Base-Backbone interact. energy: 1.655 local terms energy: -113.127480 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 13.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -611.725761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.061266 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -176.100 Base-Backbone interact. energy: -0.323 local terms energy: -164.719335 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -51.021 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -587.782584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.029024 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.271 local terms energy: -158.529696 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -46.550 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -577.653800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.653800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840004 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -156.014 Base-Backbone interact. energy: 0.314 local terms energy: -155.348602 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -565.271838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.271838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603033 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.701 local terms energy: -139.693617 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -536.040503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.040503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.606118 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -141.351 Base-Backbone interact. energy: 1.617 local terms energy: -138.296884 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -42.783 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: 41 Temperature: 1.150000 Total energy: -557.547659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.547659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.831294 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.334 local terms energy: -130.896762 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -499.076920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.076920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265460 (E_RNA) where: Base-Base interactions energy: -368.300 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.304 local terms energy: -133.661342 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 3.189 (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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -466.750116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.750116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.213810 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -125.912 Base-Backbone interact. energy: -2.479 local terms energy: -122.536927 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -458.328442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.328442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.253052 (E_RNA) where: Base-Base interactions energy: -348.974 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.784 local terms energy: -117.495389 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -414.031850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.031850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.804767 (E_RNA) where: Base-Base interactions energy: -316.854 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.566 local terms energy: -111.384841 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 14.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -607.627468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.627468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.908040 (E_RNA) where: Base-Base interactions energy: -449.275 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.001 local terms energy: -158.632210 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -580.422046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.674350 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.436 local terms energy: -162.602148 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -583.164756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740145 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -162.602 Base-Backbone interact. energy: 0.005 local terms energy: -151.444555 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -561.715670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.715670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.892941 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.443 local terms energy: -145.219666 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -43.914 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -561.049060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.049060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.242185 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.470 local terms energy: -138.821278 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -519.108717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.108717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.946395 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -148.461 Base-Backbone interact. energy: 0.353 local terms energy: -128.393973 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -491.646807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.646807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.010120 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.388 local terms energy: -122.754385 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -456.578133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800042 (E_RNA) where: Base-Base interactions energy: -330.012 where: short stacking energy: -121.336 Base-Backbone interact. energy: 1.393 local terms energy: -130.180964 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 2.222 (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: 42 Temperature: 1.300000 Total energy: -464.748128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.748128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.724713 (E_RNA) where: Base-Base interactions energy: -340.496 where: short stacking energy: -128.306 Base-Backbone interact. energy: -1.095 local terms energy: -131.132963 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -434.757428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.757428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.906412 (E_RNA) where: Base-Base interactions energy: -328.226 where: short stacking energy: -121.967 Base-Backbone interact. energy: -2.158 local terms energy: -118.521832 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 14.149 (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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -617.838889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.838889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.134154 (E_RNA) where: Base-Base interactions energy: -451.570 where: short stacking energy: -177.621 Base-Backbone interact. energy: -0.001 local terms energy: -166.563335 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -574.733263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908472 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.462 local terms energy: -151.986115 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -569.611891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.897929 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.208 local terms energy: -150.456415 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -44.173 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -567.733851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013030 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.364 local terms energy: -147.251459 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -568.341469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.341469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946947 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.331 local terms energy: -152.597965 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -507.445142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.445142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.164415 (E_RNA) where: Base-Base interactions energy: -379.201 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.026 local terms energy: -128.937659 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -521.979690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.979690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.184003 (E_RNA) where: Base-Base interactions energy: -385.686 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.110 local terms energy: -141.387906 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -40.184 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -453.339863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.339863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.639203 (E_RNA) where: Base-Base interactions energy: -337.308 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.204 local terms energy: -124.127302 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -459.317606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.317606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.651098 (E_RNA) where: Base-Base interactions energy: -343.984 where: short stacking energy: -124.237 Base-Backbone interact. energy: 2.159 local terms energy: -122.826155 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 5.333 (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: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -435.409368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.409368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.241532 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -117.723 Base-Backbone interact. energy: -1.213 local terms energy: -126.418491 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 14.832 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -610.954711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.390154 (E_RNA) where: Base-Base interactions energy: -451.083 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.001 local terms energy: -160.306829 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -48.766 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -572.305706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636130 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -162.327 Base-Backbone interact. energy: -1.299 local terms energy: -151.061887 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -44.333 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -578.932639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.089615 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.318 local terms energy: -158.460018 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -572.724191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.215076 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.091 local terms energy: -151.689889 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -543.615746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.615746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873019 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.435 local terms energy: -137.170701 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -510.847980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.847980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.454619 (E_RNA) where: Base-Base interactions energy: -371.400 where: short stacking energy: -137.819 Base-Backbone interact. energy: -1.819 local terms energy: -139.236087 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -515.286377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.286377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.198838 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.181 local terms energy: -136.053041 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -447.108218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.108218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.575801 (E_RNA) where: Base-Base interactions energy: -341.227 where: short stacking energy: -119.652 Base-Backbone interact. energy: 5.998 local terms energy: -115.346229 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -454.020861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.020861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.749153 (E_RNA) where: Base-Base interactions energy: -343.054 where: short stacking energy: -128.743 Base-Backbone interact. energy: 1.207 local terms energy: -120.901516 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 8.728 (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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -442.120298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.120298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.900354 (E_RNA) where: Base-Base interactions energy: -343.454 where: short stacking energy: -140.687 Base-Backbone interact. energy: 0.142 local terms energy: -114.588176 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 15.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -608.050796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.050796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.157824 (E_RNA) where: Base-Base interactions energy: -443.403 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.696 local terms energy: -164.058731 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -51.068 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -576.925996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925996 (E_RNA) where: Base-Base interactions energy: -419.364 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.446 local terms energy: -157.116755 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -44.736 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -574.607717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.607717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.883900 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.228 local terms energy: -147.699153 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -46.436 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: 45 Temperature: 1.050000 Total energy: -564.761444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.761444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958395 (E_RNA) where: Base-Base interactions energy: -412.289 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.226 local terms energy: -152.443748 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -557.061365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.476531 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.376 local terms energy: -149.920978 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -45.672 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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -515.847966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.847966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.246857 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -140.755 Base-Backbone interact. energy: 0.944 local terms energy: -133.229554 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -507.494193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.494193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.185038 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -138.990 Base-Backbone interact. energy: 2.408 local terms energy: -136.346756 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -469.672465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.672465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.171022 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -125.393 Base-Backbone interact. energy: -1.002 local terms energy: -129.636420 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -443.271622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.271622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.700154 (E_RNA) where: Base-Base interactions energy: -329.857 where: short stacking energy: -121.340 Base-Backbone interact. energy: 1.718 local terms energy: -118.561389 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -414.517357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.517357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.292308 (E_RNA) where: Base-Base interactions energy: -319.244 where: short stacking energy: -120.800 Base-Backbone interact. energy: -0.357 local terms energy: -105.691328 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 10.775 (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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -611.356035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.356035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.660035 (E_RNA) where: Base-Base interactions energy: -446.646 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.001 local terms energy: -165.013426 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -584.058844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326866 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.638 local terms energy: -158.718906 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -572.921049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.921049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719971 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.483 local terms energy: -158.271915 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -577.159486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323512 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.357 local terms energy: -146.481544 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -43.656 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -562.614523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.614523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188043 (E_RNA) where: Base-Base interactions energy: -414.346 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.608 local terms energy: -148.233935 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -534.839161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585895 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -148.202 Base-Backbone interact. energy: 1.381 local terms energy: -142.837931 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -39.595 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -529.571164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.571164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.810211 (E_RNA) where: Base-Base interactions energy: -386.546 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.185 local terms energy: -144.190697 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -470.053608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.053608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.859972 (E_RNA) where: Base-Base interactions energy: -342.163 where: short stacking energy: -127.673 Base-Backbone interact. energy: -1.561 local terms energy: -130.136024 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -435.951472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.951472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.688149 (E_RNA) where: Base-Base interactions energy: -319.225 where: short stacking energy: -121.097 Base-Backbone interact. energy: -0.284 local terms energy: -128.178991 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 11.737 (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: 46 Temperature: 1.350000 Total energy: -447.380617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.380617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.943199 (E_RNA) where: Base-Base interactions energy: -332.667 where: short stacking energy: -126.898 Base-Backbone interact. energy: 0.808 local terms energy: -123.142012 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -615.440624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.440624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.546947 (E_RNA) where: Base-Base interactions energy: -451.026 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.001 local terms energy: -164.519683 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -53.442 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: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -592.242590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.242590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.730750 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.635 local terms energy: -161.298677 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -47.767 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -580.846931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.846931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134360 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.444 local terms energy: -154.119681 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -573.442508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.442508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852487 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.364 local terms energy: -147.628110 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -568.250475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.250475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523493 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.186 local terms energy: -152.785738 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -44.228 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -520.319003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.319003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.431942 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -142.491 Base-Backbone interact. energy: 0.186 local terms energy: -138.681092 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -537.680660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.046009 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.462 local terms energy: -123.775708 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -447.797207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.797207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.913812 (E_RNA) where: Base-Base interactions energy: -342.569 where: short stacking energy: -129.811 Base-Backbone interact. energy: -0.995 local terms energy: -114.349589 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 10.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -432.628101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.628101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.446624 (E_RNA) where: Base-Base interactions energy: -327.747 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.840 local terms energy: -111.859153 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -409.697966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.697966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.520236 (E_RNA) where: Base-Base interactions energy: -297.702 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.615 local terms energy: -120.202739 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 8.822 (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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -614.632065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.632065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.116239 (E_RNA) where: Base-Base interactions energy: -446.506 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.003 local terms energy: -168.607172 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -51.365 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -586.516362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.797009 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.270 local terms energy: -169.564685 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -48.223 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -571.344096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.488252 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.476 local terms energy: -153.710610 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -569.425970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.425970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578941 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.403 local terms energy: -161.810408 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -574.297272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.297272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486233 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.180 local terms energy: -145.812037 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -517.436841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.366737 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.862 local terms energy: -132.298884 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -543.737134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.737134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071470 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -147.554 Base-Backbone interact. energy: 0.131 local terms energy: -140.399054 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -458.545538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.545538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.444255 (E_RNA) where: Base-Base interactions energy: -338.841 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.973 local terms energy: -122.828748 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -489.425784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.425784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.666029 (E_RNA) where: Base-Base interactions energy: -370.732 where: short stacking energy: -139.990 Base-Backbone interact. energy: 0.850 local terms energy: -123.783677 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 4.240 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -428.221538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.221538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.097546 (E_RNA) where: Base-Base interactions energy: -331.313 where: short stacking energy: -115.522 Base-Backbone interact. energy: 1.253 local terms energy: -102.037748 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 3.876 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -613.427449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.427449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620324 (E_RNA) where: Base-Base interactions energy: -449.035 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.041 local terms energy: -164.544327 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.198 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -565.891914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401724 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.364 local terms energy: -151.695660 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -45.024 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -572.878793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990895 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.225 local terms energy: -152.406567 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -44.650 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -571.698344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.353306 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.923 local terms energy: -145.169812 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -46.363 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -564.119531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.274562 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -163.409 Base-Backbone interact. energy: 1.868 local terms energy: -149.459011 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -553.709224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.709224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.259507 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.711 local terms energy: -138.328166 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -496.639539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.639539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.708911 (E_RNA) where: Base-Base interactions energy: -367.087 where: short stacking energy: -135.581 Base-Backbone interact. energy: -0.939 local terms energy: -129.682784 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -503.738841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.738841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.852079 (E_RNA) where: Base-Base interactions energy: -370.298 where: short stacking energy: -138.301 Base-Backbone interact. energy: 0.508 local terms energy: -140.671789 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -456.564067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.564067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.554961 (E_RNA) where: Base-Base interactions energy: -324.813 where: short stacking energy: -115.891 Base-Backbone interact. energy: -1.180 local terms energy: -135.561644 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 4.991 (S_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: 49 Temperature: 1.350000 Total energy: -411.007641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.007641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.106783 (E_RNA) where: Base-Base interactions energy: -310.204 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.178 local terms energy: -109.725418 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 9.099 (S_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: 50 Temperature: 0.900000 Total energy: -615.997485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.997485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.169101 (E_RNA) where: Base-Base interactions energy: -452.349 where: short stacking energy: -177.531 Base-Backbone interact. energy: -0.002 local terms energy: -163.818211 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -51.692 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -581.195892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.195892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413464 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.650 local terms energy: -151.216510 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -45.208 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -575.213440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.213440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780868 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.565 local terms energy: -152.065744 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -564.169942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573731 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.522 local terms energy: -145.797347 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -555.057591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.789755 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.368 local terms energy: -151.839112 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -574.711261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.711261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.912137 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -164.929 Base-Backbone interact. energy: -1.062 local terms energy: -140.050092 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -527.589151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.589151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.945062 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -152.366 Base-Backbone interact. energy: 0.630 local terms energy: -133.276134 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -485.944841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.944841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012978 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.769 local terms energy: -117.281394 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -441.557157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.557157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.894519 (E_RNA) where: Base-Base interactions energy: -322.781 where: short stacking energy: -117.049 Base-Backbone interact. energy: -0.416 local terms energy: -119.697863 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -415.544531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.544531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.494345 (E_RNA) where: Base-Base interactions energy: -309.411 where: short stacking energy: -110.697 Base-Backbone interact. energy: -1.109 local terms energy: -108.974250 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -609.140190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.140190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.494475 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.001 local terms energy: -168.873844 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -589.085347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275542 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.007 local terms energy: -157.306407 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -575.548940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.701846 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.353 local terms energy: -148.508867 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -45.778 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -567.364269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.364269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844305 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.555 local terms energy: -152.036622 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -556.367809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.367809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609543 (E_RNA) where: Base-Base interactions energy: -411.800 where: short stacking energy: -154.942 Base-Backbone interact. energy: -1.029 local terms energy: -143.786441 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -524.164588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.586418 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.131 local terms energy: -136.757599 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -39.806 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -551.509995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.509995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631068 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.710 local terms energy: -145.545245 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -46.244 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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -470.103610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.103610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.375261 (E_RNA) where: Base-Base interactions energy: -334.897 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.505 local terms energy: -138.973186 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -438.479105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.479105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.875411 (E_RNA) where: Base-Base interactions energy: -320.226 where: short stacking energy: -110.466 Base-Backbone interact. energy: 3.556 local terms energy: -123.205251 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -402.429528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.429528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.656140 (E_RNA) where: Base-Base interactions energy: -307.907 where: short stacking energy: -113.705 Base-Backbone interact. energy: -1.324 local terms energy: -101.425164 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -622.989091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.989091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.137098 (E_RNA) where: Base-Base interactions energy: -450.640 where: short stacking energy: -174.026 Base-Backbone interact. energy: -0.000 local terms energy: -172.496661 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -51.384 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -592.023029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.023029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222308 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.034 local terms energy: -162.790531 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -571.736905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921857 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.540 local terms energy: -151.638089 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -45.134 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: 52 Temperature: 1.050000 Total energy: -558.798190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227029 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.386 local terms energy: -155.224350 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -552.600760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.600760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073260 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.332 local terms energy: -140.489139 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -525.444009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.246064 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.252 local terms energy: -135.520837 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -552.649297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.649297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.911467 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.596 local terms energy: -146.736203 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -486.390007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.390007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.601449 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -131.890 Base-Backbone interact. energy: -2.135 local terms energy: -129.562980 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -431.613979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.613979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.986256 (E_RNA) where: Base-Base interactions energy: -343.070 where: short stacking energy: -127.681 Base-Backbone interact. energy: 6.101 local terms energy: -100.017688 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 5.372 (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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -416.376974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.376974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.525793 (E_RNA) where: Base-Base interactions energy: -317.305 where: short stacking energy: -126.006 Base-Backbone interact. energy: -0.301 local terms energy: -111.920064 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 13.149 (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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -610.441327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.441327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.613637 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.043 local terms energy: -165.806428 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -51.886 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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -579.321642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.321642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824952 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.502 local terms energy: -154.196786 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -581.305370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413831 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.631 local terms energy: -153.911501 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -571.948353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.095522 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.484 local terms energy: -147.182705 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -563.090807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.577063 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.634 local terms energy: -148.772183 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -45.175 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -556.770293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.068688 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.938 local terms energy: -135.989168 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -520.171616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.171616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.087770 (E_RNA) where: Base-Base interactions energy: -385.810 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.654 local terms energy: -134.623749 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -478.571986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.571986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.774807 (E_RNA) where: Base-Base interactions energy: -355.148 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.008 local terms energy: -124.618415 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -411.670099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.670099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.821393 (E_RNA) where: Base-Base interactions energy: -304.615 where: short stacking energy: -115.665 Base-Backbone interact. energy: 0.259 local terms energy: -114.465554 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 7.151 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -419.453174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.453174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.892119 (E_RNA) where: Base-Base interactions energy: -304.269 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.686 local terms energy: -119.937387 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -611.559321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.559321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.719749 (E_RNA) where: Base-Base interactions energy: -448.432 where: short stacking energy: -177.745 Base-Backbone interact. energy: -0.001 local terms energy: -163.287363 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -578.116243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.230950 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -162.033 Base-Backbone interact. energy: 0.058 local terms energy: -148.625603 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -585.501950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.632477 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.912308 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.447 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -567.664218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858446 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.095 local terms energy: -155.333724 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -46.156 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: 54 Temperature: 1.100000 Total energy: -563.532818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.532818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666299 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.726 local terms energy: -149.004144 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -554.415525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.619544 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.816 local terms energy: -138.160007 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -46.476 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -516.101942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.101942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.365799 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.433 local terms energy: -129.786951 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -477.589897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.512215 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.555 local terms energy: -140.529362 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -416.185996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.185996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.013495 (E_RNA) where: Base-Base interactions energy: -298.209 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.155 local terms energy: -121.648700 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -422.534106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.534106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.427757 (E_RNA) where: Base-Base interactions energy: -315.566 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.444 local terms energy: -117.417087 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 10.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -617.256382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.256382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.290538 (E_RNA) where: Base-Base interactions energy: -451.632 where: short stacking energy: -174.893 Base-Backbone interact. energy: -0.000 local terms energy: -165.658718 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -590.024418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.216130 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.239 local terms energy: -158.450604 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.023 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -577.669481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161820 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -162.017 Base-Backbone interact. energy: 0.156 local terms energy: -151.576020 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -568.766240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981588 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.369 local terms energy: -146.414208 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -554.247660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.247660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.813733 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.335 local terms energy: -142.558215 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -43.225 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -554.931723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.502073 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.727 local terms energy: -140.790968 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -527.953485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.953485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.443026 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.073 local terms energy: -127.148849 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -404.963200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.963200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.323826 (E_RNA) where: Base-Base interactions energy: -300.462 where: short stacking energy: -109.848 Base-Backbone interact. energy: -1.417 local terms energy: -112.445420 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -472.826728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.826728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.414371 (E_RNA) where: Base-Base interactions energy: -356.579 where: short stacking energy: -135.700 Base-Backbone interact. energy: 1.015 local terms energy: -123.851207 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -391.837747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.837747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.637455 (E_RNA) where: Base-Base interactions energy: -288.608 where: short stacking energy: -106.131 Base-Backbone interact. energy: -0.900 local terms energy: -115.130290 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 12.800 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -604.942326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068457 (E_RNA) where: Base-Base interactions energy: -447.077 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.009 local terms energy: -157.982226 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -601.888584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.888584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042851 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.156 local terms energy: -167.370739 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.183 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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -572.578847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166753 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.176 local terms energy: -160.033127 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -570.452797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.452797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719554 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.564 local terms energy: -153.805036 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -47.589 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -567.473960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.473960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725068 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -160.787 Base-Backbone interact. energy: -1.053 local terms energy: -144.406858 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -565.728407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874008 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -157.266 Base-Backbone interact. energy: 1.138 local terms energy: -155.342372 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -532.394927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.394927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.844847 (E_RNA) where: Base-Base interactions energy: -393.331 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.520 local terms energy: -138.994407 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -428.082230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.082230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.281308 (E_RNA) where: Base-Base interactions energy: -318.990 where: short stacking energy: -113.948 Base-Backbone interact. energy: 1.288 local terms energy: -114.579051 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -30.295 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -487.058447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.058447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.492062 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.362 local terms energy: -125.681112 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -404.949008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.949008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.238358 (E_RNA) where: Base-Base interactions energy: -303.035 where: short stacking energy: -110.362 Base-Backbone interact. energy: -1.759 local terms energy: -107.444038 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -599.661052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334937 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.000 local terms energy: -162.916107 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.220 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -596.577594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809291 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.002 local terms energy: -164.361916 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.259 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -580.405979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618385 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.181 local terms energy: -151.117127 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -44.508 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -557.311370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.311370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501458 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.309 local terms energy: -141.452900 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -554.319359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.319359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918584 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.881 local terms energy: -154.156697 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -44.538 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -554.814430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.814430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.044397 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.454 local terms energy: -146.903027 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -525.244925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.244925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.714071 (E_RNA) where: Base-Base interactions energy: -384.464 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.043 local terms energy: -141.206338 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -38.872 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: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -503.918879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.918879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.198614 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -137.855 Base-Backbone interact. energy: 0.472 local terms energy: -139.323740 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 5.280 (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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -431.557225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.557225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.859515 (E_RNA) where: Base-Base interactions energy: -319.439 where: short stacking energy: -110.535 Base-Backbone interact. energy: -1.013 local terms energy: -113.407081 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -410.192753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.192753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.087113 (E_RNA) where: Base-Base interactions energy: -309.672 where: short stacking energy: -122.468 Base-Backbone interact. energy: -1.448 local terms energy: -105.967208 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -604.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.813793 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.001 local terms energy: -161.676897 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.278 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -606.153629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.153629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332549 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.005 local terms energy: -167.269183 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -52.087 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -578.596576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.744647 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.179 local terms energy: -150.516923 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -568.836907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.836907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205085 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -164.565 Base-Backbone interact. energy: 1.012 local terms energy: -148.362422 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -560.408315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.616204 (E_RNA) where: Base-Base interactions energy: -409.212 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.521 local terms energy: -150.882681 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.276 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -564.294794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553378 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.461 local terms energy: -152.952792 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.656 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: 58 Temperature: 1.200000 Total energy: -528.302613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.302613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833001 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -147.991 Base-Backbone interact. energy: -1.182 local terms energy: -133.642002 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -499.015628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.174369 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -137.764 Base-Backbone interact. energy: 2.540 local terms energy: -135.169032 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -434.608973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.608973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.623892 (E_RNA) where: Base-Base interactions energy: -331.912 where: short stacking energy: -127.586 Base-Backbone interact. energy: -0.010 local terms energy: -108.702105 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -402.552107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.552107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.913439 (E_RNA) where: Base-Base interactions energy: -305.951 where: short stacking energy: -111.755 Base-Backbone interact. energy: 1.212 local terms energy: -109.174007 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 11.361 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -606.485202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.485202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.025293 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.001 local terms energy: -166.796841 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.211 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -602.691295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.691295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833138 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.003 local terms energy: -159.863043 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -573.544335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051681 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.232 local terms energy: -151.968780 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -46.077 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: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -566.541144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776423 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.063 local terms energy: -151.362116 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -557.267865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.589996 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.244 local terms energy: -141.350695 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -558.099917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.281740 (E_RNA) where: Base-Base interactions energy: -410.204 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.647 local terms energy: -147.430800 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -46.226 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -521.106375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.106375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.993432 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -140.464 Base-Backbone interact. energy: -1.110 local terms energy: -135.065695 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -42.694 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -508.108819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.776277 (E_RNA) where: Base-Base interactions energy: -376.202 where: short stacking energy: -134.064 Base-Backbone interact. energy: 6.225 local terms energy: -138.799369 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -436.519890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.519890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.005911 (E_RNA) where: Base-Base interactions energy: -323.868 where: short stacking energy: -121.646 Base-Backbone interact. energy: 1.432 local terms energy: -121.569721 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 7.486 (S_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: -421.463200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.463200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.992914 (E_RNA) where: Base-Base interactions energy: -313.085 where: short stacking energy: -114.153 Base-Backbone interact. energy: -0.474 local terms energy: -114.433042 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -609.690312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.876836 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.000 local terms energy: -164.874333 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.074 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -595.313750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.964806 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.413 local terms energy: -160.494632 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.194 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: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -573.873868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070255 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.160 local terms energy: -155.326906 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -562.266276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.366403 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -152.371 Base-Backbone interact. energy: 1.672 local terms energy: -152.433441 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -47.063 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: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -563.677754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.677754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245391 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.616 local terms energy: -149.383733 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -551.502707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.873600 (E_RNA) where: Base-Base interactions energy: -415.951 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.539 local terms energy: -136.430233 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -533.916503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.916503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.338391 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -137.579 Base-Backbone interact. energy: 2.259 local terms energy: -143.712564 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -509.329210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.329210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267209 (E_RNA) where: Base-Base interactions energy: -377.306 where: short stacking energy: -141.653 Base-Backbone interact. energy: 1.159 local terms energy: -136.120180 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -424.957567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.957567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.751206 (E_RNA) where: Base-Base interactions energy: -322.290 where: short stacking energy: -117.565 Base-Backbone interact. energy: 3.387 local terms energy: -109.848181 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 3.794 (S_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: 60 Temperature: 1.350000 Total energy: -396.985683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.985683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.993086 (E_RNA) where: Base-Base interactions energy: -293.656 where: short stacking energy: -107.871 Base-Backbone interact. energy: -1.126 local terms energy: -118.210662 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 16.007 (S_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: 61 Temperature: 0.900000 Total energy: -615.864396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.864396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.925163 (E_RNA) where: Base-Base interactions energy: -451.044 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.042 local terms energy: -164.838810 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -51.428 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -599.932787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.932787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068533 (E_RNA) where: Base-Base interactions energy: -438.929 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.002 local terms energy: -161.137483 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -51.373 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -580.630380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.630380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855097 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.183 local terms energy: -153.378658 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -578.421752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.696407 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.116 local terms energy: -152.881215 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -45.039 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: 61 Temperature: 1.100000 Total energy: -571.860528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028227 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.660 local terms energy: -153.319038 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -548.510944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.510944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861123 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.423 local terms energy: -141.001278 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -528.218867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.218867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792108 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -147.196 Base-Backbone interact. energy: 0.051 local terms energy: -142.459650 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -39.341 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -509.892897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.892897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.529975 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.974 local terms energy: -132.130359 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -418.504320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.504320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.557660 (E_RNA) where: Base-Base interactions energy: -304.866 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.706 local terms energy: -115.985450 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -420.545066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.545066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.670064 (E_RNA) where: Base-Base interactions energy: -312.205 where: short stacking energy: -114.006 Base-Backbone interact. energy: 0.670 local terms energy: -120.135102 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.618937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.618937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.710999 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.175 local terms energy: -171.376131 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.565 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -603.388589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.680389 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.007 local terms energy: -167.428824 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.062 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -588.432396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.511209 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.214 local terms energy: -154.428454 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -563.056127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.056127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185977 (E_RNA) where: Base-Base interactions energy: -413.187 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.308 local terms energy: -149.690438 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -43.758 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -562.886722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140142 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.539 local terms energy: -144.042355 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -46.501 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -554.736629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.736629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097734 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.447 local terms energy: -144.089722 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -529.113496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.113496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.588712 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -155.396 Base-Backbone interact. energy: -1.182 local terms energy: -128.066071 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -43.457 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -508.740679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.740679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.882566 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.499 local terms energy: -126.497242 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 5.142 (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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -417.187254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.187254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.610284 (E_RNA) where: Base-Base interactions energy: -316.602 where: short stacking energy: -115.741 Base-Backbone interact. energy: -1.129 local terms energy: -111.880143 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -404.483517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.483517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.104076 (E_RNA) where: Base-Base interactions energy: -295.492 where: short stacking energy: -102.878 Base-Backbone interact. energy: 5.738 local terms energy: -119.349811 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -612.761013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.761013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.073801 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.001 local terms energy: -167.469340 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.655 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -611.547870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.547870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842967 (E_RNA) where: Base-Base interactions energy: -441.081 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.000 local terms energy: -170.761976 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -51.871 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -593.464134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.464134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499521 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.277 local terms energy: -164.998037 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -47.098 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -570.744015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220059 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.167 local terms energy: -150.491252 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -558.657118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.053286 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.946 local terms energy: -142.033599 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -42.653 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: 63 Temperature: 1.150000 Total energy: -545.796916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.796916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.334935 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.962 local terms energy: -140.919239 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -44.231 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -542.879587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.389776 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -148.855 Base-Backbone interact. energy: 0.049 local terms energy: -147.156180 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -44.242 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: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -505.425805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.425805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.209353 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.537 local terms energy: -128.716059 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -409.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.318840 (E_RNA) where: Base-Base interactions energy: -304.440 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.439 local terms energy: -113.948089 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -403.563388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.563388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.681126 (E_RNA) where: Base-Base interactions energy: -302.275 where: short stacking energy: -103.882 Base-Backbone interact. energy: 2.658 local terms energy: -108.063619 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 4.118 (S_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: 64 Temperature: 0.900000 Total energy: -607.701962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.985989 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.172 local terms energy: -167.740543 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -52.147 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: 64 Temperature: 0.950000 Total energy: -599.487486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.487486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.517155 (E_RNA) where: Base-Base interactions energy: -441.203 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.001 local terms energy: -158.313025 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -573.407008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732917 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.339 local terms energy: -141.719257 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -45.726 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -575.118692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.560321 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.391 local terms energy: -144.703633 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -553.079416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.079416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256154 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.360 local terms energy: -143.698646 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -43.821 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -546.501330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.501330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836642 (E_RNA) where: Base-Base interactions energy: -403.551 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.696 local terms energy: -142.589831 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -547.398996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.398996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917203 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.458 local terms energy: -141.126621 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -521.867215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.867215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.455588 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -152.750 Base-Backbone interact. energy: -1.089 local terms energy: -133.616218 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -408.880265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.880265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.821232 (E_RNA) where: Base-Base interactions energy: -305.149 where: short stacking energy: -114.050 Base-Backbone interact. energy: -1.248 local terms energy: -109.424570 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 6.941 (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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -396.020373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.020373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.820619 (E_RNA) where: Base-Base interactions energy: -298.913 where: short stacking energy: -107.919 Base-Backbone interact. energy: -1.398 local terms energy: -107.509778 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -29.288 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -610.767366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.767366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.121512 (E_RNA) where: Base-Base interactions energy: -444.432 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.323 local terms energy: -166.367020 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -598.540858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620859 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.002 local terms energy: -166.531326 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -571.008303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426541 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.548 local terms energy: -154.170490 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -46.524 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -569.270797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593320 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.259 local terms energy: -146.382540 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -545.546356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.546356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846305 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.361 local terms energy: -143.790989 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -554.342163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.574329 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.306 local terms energy: -151.626448 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -555.480838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661794 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.973 local terms energy: -137.720731 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -510.162425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.162425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.750211 (E_RNA) where: Base-Base interactions energy: -384.111 where: short stacking energy: -144.500 Base-Backbone interact. energy: 0.877 local terms energy: -127.515953 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -416.685716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.685716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.284393 (E_RNA) where: Base-Base interactions energy: -309.222 where: short stacking energy: -107.090 Base-Backbone interact. energy: 0.848 local terms energy: -115.910527 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -403.773861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.773861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.264460 (E_RNA) where: Base-Base interactions energy: -295.334 where: short stacking energy: -117.291 Base-Backbone interact. energy: -1.146 local terms energy: -119.784132 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 12.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -611.298865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.298865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.450509 (E_RNA) where: Base-Base interactions energy: -450.066 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.001 local terms energy: -161.384032 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.291 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -603.188045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.315705 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.002 local terms energy: -164.355356 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -48.646 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -573.294149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.833391 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.014 local terms energy: -161.526208 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -559.781085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.781085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.089171 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.277 local terms energy: -141.407910 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -543.343946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.343946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.804355 (E_RNA) where: Base-Base interactions energy: -404.643 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.314 local terms energy: -139.213705 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -567.765681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958557 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.534 local terms energy: -150.173478 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -529.254103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.254103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.479324 (E_RNA) where: Base-Base interactions energy: -404.482 where: short stacking energy: -151.616 Base-Backbone interact. energy: 1.925 local terms energy: -126.922222 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -546.739330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.739330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012579 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.240 local terms energy: -137.494803 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -43.135 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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -428.745089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.745089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.748382 (E_RNA) where: Base-Base interactions energy: -315.200 where: short stacking energy: -114.705 Base-Backbone interact. energy: -1.542 local terms energy: -120.426994 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -413.490561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.490561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.559710 (E_RNA) where: Base-Base interactions energy: -323.490 where: short stacking energy: -115.694 Base-Backbone interact. energy: 8.671 local terms energy: -103.740631 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -613.963364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.963364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.174413 (E_RNA) where: Base-Base interactions energy: -445.519 where: short stacking energy: -175.609 Base-Backbone interact. energy: -0.000 local terms energy: -168.655519 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -604.294860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433823 (E_RNA) where: Base-Base interactions energy: -448.467 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.045 local terms energy: -155.922209 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.818 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -577.214270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.450017 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.077 local terms energy: -151.263405 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -45.482 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -564.882193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.257082 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.584 local terms energy: -146.290528 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -47.174 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -557.881843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.881843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.122921 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.560 local terms energy: -144.738735 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -45.029 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: 67 Temperature: 1.150000 Total energy: -558.980011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177644 (E_RNA) where: Base-Base interactions energy: -411.573 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.429 local terms energy: -147.175349 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -527.827377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.827377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.294232 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -137.566 Base-Backbone interact. energy: -0.672 local terms energy: -145.169957 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -542.969482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.969482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147713 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.487 local terms energy: -144.924602 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -41.893 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -396.235302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.235302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.815999 (E_RNA) where: Base-Base interactions energy: -291.824 where: short stacking energy: -109.039 Base-Backbone interact. energy: -2.217 local terms energy: -113.774729 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 11.581 (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: 67 Temperature: 1.350000 Total energy: -384.570522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.570522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.926761 (E_RNA) where: Base-Base interactions energy: -280.439 where: short stacking energy: -99.192 Base-Backbone interact. energy: -0.343 local terms energy: -108.145319 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -614.840820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.840820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.999698 (E_RNA) where: Base-Base interactions energy: -450.847 where: short stacking energy: -176.987 Base-Backbone interact. energy: -0.004 local terms energy: -164.149028 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -53.090 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -604.148659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313332 (E_RNA) where: Base-Base interactions energy: -445.439 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.063 local terms energy: -158.811545 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -577.879171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160742 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.236 local terms energy: -150.954196 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -574.748357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211718 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.744 local terms energy: -146.921421 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -41.442 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -562.438868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.822625 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.467 local terms energy: -146.749993 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -554.592020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.592020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747064 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.283 local terms energy: -141.542457 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -533.546965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.546965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.792303 (E_RNA) where: Base-Base interactions energy: -396.633 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.796 local terms energy: -136.363408 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -518.387336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.387336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.461153 (E_RNA) where: Base-Base interactions energy: -383.621 where: short stacking energy: -138.690 Base-Backbone interact. energy: -0.266 local terms energy: -135.573591 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -394.488700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.488700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.450493 (E_RNA) where: Base-Base interactions energy: -299.839 where: short stacking energy: -111.050 Base-Backbone interact. energy: 0.931 local terms energy: -100.541785 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -396.600985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.600985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.597354 (E_RNA) where: Base-Base interactions energy: -294.200 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.695 local terms energy: -117.702167 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 15.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -617.979327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.979327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.058826 (E_RNA) where: Base-Base interactions energy: -453.293 where: short stacking energy: -175.245 Base-Backbone interact. energy: -0.000 local terms energy: -164.765164 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -50.935 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -577.815288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.815288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263007 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.119 local terms energy: -157.253181 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.508 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -601.265626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.411787 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.043 local terms energy: -164.672191 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.376 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -567.159717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.159717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393926 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.929 local terms energy: -139.654313 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -44.830 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -568.832065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330885 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -158.405 Base-Backbone interact. energy: 0.059 local terms energy: -150.235447 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -47.127 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: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -560.019685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.257887 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.210 local terms energy: -139.665742 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -533.780726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.780726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.344999 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.533 local terms energy: -145.674267 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -522.365567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.365567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.154793 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -149.563 Base-Backbone interact. energy: 5.086 local terms energy: -133.504293 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -388.159363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.159363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.632172 (E_RNA) where: Base-Base interactions energy: -280.921 where: short stacking energy: -113.449 Base-Backbone interact. energy: -1.445 local terms energy: -114.266356 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 8.473 (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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -401.664786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.664786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197082 (E_RNA) where: Base-Base interactions energy: -307.212 where: short stacking energy: -104.812 Base-Backbone interact. energy: 0.712 local terms energy: -104.024672 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -614.772161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.772161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.083127 (E_RNA) where: Base-Base interactions energy: -450.575 where: short stacking energy: -176.046 Base-Backbone interact. energy: -0.239 local terms energy: -164.268661 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -584.103919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.103919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.411847 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.171 local terms energy: -164.198453 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -596.268506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.314105 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -167.733379 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -573.030971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.389798 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.936 local terms energy: -157.084138 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -572.005537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.005537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242106 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.505 local terms energy: -148.086127 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -43.855 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: 70 Temperature: 1.150000 Total energy: -563.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.332412 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.970 local terms energy: -158.019430 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -45.184 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -545.140855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.140855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.672763 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -148.987 Base-Backbone interact. energy: -1.128 local terms energy: -141.285767 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -43.037 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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -514.739431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.739431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054406 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -146.206 Base-Backbone interact. energy: 1.398 local terms energy: -135.321595 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -381.368883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.368883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.868116 (E_RNA) where: Base-Base interactions energy: -282.400 where: short stacking energy: -103.141 Base-Backbone interact. energy: 1.269 local terms energy: -111.737013 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 11.499 (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: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -390.762994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.762994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.192325 (E_RNA) where: Base-Base interactions energy: -299.390 where: short stacking energy: -122.261 Base-Backbone interact. energy: 8.355 local terms energy: -106.156559 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -606.104656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318864 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.003 local terms energy: -169.143132 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -602.547524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.547524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.872705 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.001 local terms energy: -161.171065 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -586.888768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912807 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -166.779 Base-Backbone interact. energy: 0.117 local terms energy: -150.498230 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -569.631251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825528 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.035 local terms energy: -153.549933 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -553.378302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.378302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.674917 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.396 local terms energy: -144.413259 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -557.799398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120028 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.976 local terms energy: -147.031966 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -552.580034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917878 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.500 local terms energy: -148.265615 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -519.187036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.187036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002131 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -152.403 Base-Backbone interact. energy: 6.177 local terms energy: -121.622500 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -42.768 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -412.067026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.067026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.490267 (E_RNA) where: Base-Base interactions energy: -315.229 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.275 local terms energy: -105.681134 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -381.999258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.999258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.860338 (E_RNA) where: Base-Base interactions energy: -279.986 where: short stacking energy: -110.036 Base-Backbone interact. energy: 1.736 local terms energy: -111.610858 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 7.861 (S_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: 72 Temperature: 0.900000 Total energy: -610.848304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.848304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.947523 (E_RNA) where: Base-Base interactions energy: -450.481 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.041 local terms energy: -160.425134 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.646 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.455741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.455741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624668 (E_RNA) where: Base-Base interactions energy: -437.562 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.008 local terms energy: -160.055497 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -50.149 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -579.108837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.400328 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.490 local terms energy: -154.118774 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -581.735331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030593 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.046 local terms energy: -158.001957 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -557.471327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759370 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -154.503 Base-Backbone interact. energy: 0.714 local terms energy: -138.773732 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -552.080267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.080267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557099 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.591 local terms energy: -142.306807 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -521.610970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.610970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.826200 (E_RNA) where: Base-Base interactions energy: -401.579 where: short stacking energy: -152.082 Base-Backbone interact. energy: 0.754 local terms energy: -121.000760 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -545.753525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.228084 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.549 local terms energy: -141.283239 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -432.178107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.178107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.501408 (E_RNA) where: Base-Base interactions energy: -325.741 where: short stacking energy: -125.817 Base-Backbone interact. energy: -1.102 local terms energy: -116.461643 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 10.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -381.396173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.396173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.964356 (E_RNA) where: Base-Base interactions energy: -297.643 where: short stacking energy: -104.466 Base-Backbone interact. energy: 10.540 local terms energy: -108.860571 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 14.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -607.528316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.528316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.636489 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.001 local terms energy: -167.057136 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -598.439316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811828 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.248 local terms energy: -168.477320 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -584.213757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.213757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.910998 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.133 local terms energy: -154.365925 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -47.774 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: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -574.027483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102805 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.350 local terms energy: -152.554462 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -583.416542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771672 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.001 local terms energy: -150.748050 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -536.985877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.393671 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.213 local terms energy: -130.114324 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -547.566437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932461 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -157.155 Base-Backbone interact. energy: -1.144 local terms energy: -137.026492 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -45.621 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -533.662040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.662040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030336 (E_RNA) where: Base-Base interactions energy: -395.121 where: short stacking energy: -142.872 Base-Backbone interact. energy: 2.116 local terms energy: -141.025589 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -43.236 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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -439.323003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.323003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.316589 (E_RNA) where: Base-Base interactions energy: -336.446 where: short stacking energy: -125.962 Base-Backbone interact. energy: 0.988 local terms energy: -109.178090 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 4.994 (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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -392.754981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.754981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.335942 (E_RNA) where: Base-Base interactions energy: -307.819 where: short stacking energy: -98.900 Base-Backbone interact. energy: 3.579 local terms energy: -91.096218 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -607.667531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.667531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.092826 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.247 local terms energy: -163.181420 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -602.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944175 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.001 local terms energy: -169.187248 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.559 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -571.642029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.025592 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.399 local terms energy: -148.924115 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -44.643 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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -572.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.160836 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.437 local terms energy: -150.369743 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -46.190 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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -585.094853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214693 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.004 local terms energy: -151.345934 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.150 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -528.879485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.879485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160227 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -144.976 Base-Backbone interact. energy: 2.790 local terms energy: -140.957155 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -549.842250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168363 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.338 local terms energy: -139.534756 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -544.303895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096093 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -148.344 Base-Backbone interact. energy: 0.977 local terms energy: -141.922093 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -44.158 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -398.398670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.398670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.770858 (E_RNA) where: Base-Base interactions energy: -293.586 where: short stacking energy: -99.348 Base-Backbone interact. energy: -0.524 local terms energy: -105.660834 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 1.372 (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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -428.430536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.430536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.719200 (E_RNA) where: Base-Base interactions energy: -329.692 where: short stacking energy: -123.595 Base-Backbone interact. energy: 2.980 local terms energy: -110.867216 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -607.781914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.781914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.862655 (E_RNA) where: Base-Base interactions energy: -445.140 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.003 local terms energy: -162.720297 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -601.419798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638557 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.281 local terms energy: -164.629554 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -576.339951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684278 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.189 local terms energy: -150.766347 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -586.112129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.329817 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.398 local terms energy: -158.078879 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -49.884 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: 75 Temperature: 1.100000 Total energy: -562.865913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.865913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.057832 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.757 local terms energy: -146.812336 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -555.391050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649204 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.006 local terms energy: -143.282089 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -520.734111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.734111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.148069 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -151.903 Base-Backbone interact. energy: 1.302 local terms energy: -126.849997 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -553.083766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.083766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646663 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.826 local terms energy: -137.920394 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -408.324928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.324928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.656390 (E_RNA) where: Base-Base interactions energy: -295.983 where: short stacking energy: -105.211 Base-Backbone interact. energy: 1.993 local terms energy: -118.666141 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -429.545271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.545271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.754270 (E_RNA) where: Base-Base interactions energy: -325.430 where: short stacking energy: -122.277 Base-Backbone interact. energy: 0.382 local terms energy: -113.817441 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 9.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -616.221264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.221264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.362681 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.003 local terms energy: -172.000857 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.478 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -602.586165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.897088 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.003 local terms energy: -172.052508 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -592.579444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.035899 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.144 local terms energy: -162.461730 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -576.676476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.923096 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.253 local terms energy: -158.969496 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -45.586 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: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -562.612151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.771607 (E_RNA) where: Base-Base interactions energy: -411.406 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.361 local terms energy: -151.005421 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -44.899 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -565.097349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.388890 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.020 local terms energy: -151.061764 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -46.851 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -556.563936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744515 (E_RNA) where: Base-Base interactions energy: -409.690 where: short stacking energy: -154.921 Base-Backbone interact. energy: 0.022 local terms energy: -147.265834 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -509.610840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024477 (E_RNA) where: Base-Base interactions energy: -381.154 where: short stacking energy: -140.589 Base-Backbone interact. energy: 1.508 local terms energy: -135.377633 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 5.414 (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: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -442.408423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.408423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.074140 (E_RNA) where: Base-Base interactions energy: -332.322 where: short stacking energy: -130.035 Base-Backbone interact. energy: -1.094 local terms energy: -118.657443 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 9.666 (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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -399.420875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.420875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.650941 (E_RNA) where: Base-Base interactions energy: -295.728 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.070 local terms energy: -110.852850 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -607.916950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048453 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.587 local terms energy: -166.498569 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.437 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -606.517650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.951361 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.003 local terms energy: -169.249247 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.767699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965622 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.042 local terms energy: -157.799488 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -573.209359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.209359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450215 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.985 local terms energy: -147.627796 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -560.850840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.850840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403604 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.284 local terms energy: -147.895922 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -571.096301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.325113 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.023 local terms energy: -143.215762 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -47.057 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: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -557.979107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250503 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -153.142 Base-Backbone interact. energy: 0.058 local terms energy: -146.581434 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -538.109458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.109458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.536896 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -149.555 Base-Backbone interact. energy: -1.169 local terms energy: -139.541624 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -440.615432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.615432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.108260 (E_RNA) where: Base-Base interactions energy: -330.821 where: short stacking energy: -123.693 Base-Backbone interact. energy: 0.189 local terms energy: -119.476142 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -396.284917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.284917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.733071 (E_RNA) where: Base-Base interactions energy: -296.113 where: short stacking energy: -101.624 Base-Backbone interact. energy: -1.396 local terms energy: -104.223859 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -612.433186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.433186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.649970 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.001 local terms energy: -162.438925 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.040 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: 78 Temperature: 0.950000 Total energy: -610.181971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.181971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.312798 (E_RNA) where: Base-Base interactions energy: -453.440 where: short stacking energy: -178.070 Base-Backbone interact. energy: -0.000 local terms energy: -156.872439 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.256 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -602.945327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145511 (E_RNA) where: Base-Base interactions energy: -446.697 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.041 local terms energy: -156.550990 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -564.527740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.527740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.695652 (E_RNA) where: Base-Base interactions energy: -416.386 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.300 local terms energy: -148.010150 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -573.206696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.600877 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.163 local terms energy: -146.604487 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -555.734244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.179105 (E_RNA) where: Base-Base interactions energy: -399.944 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.034 local terms energy: -156.366710 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -557.258345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.326617 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -153.860 Base-Backbone interact. energy: 0.077 local terms energy: -141.965165 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -46.312 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -508.889993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.889993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.708530 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.142 local terms energy: -131.500491 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -452.080764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.080764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.858248 (E_RNA) where: Base-Base interactions energy: -324.731 where: short stacking energy: -132.522 Base-Backbone interact. energy: -0.797 local terms energy: -140.330643 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 13.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -378.501223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.501223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.635276 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -104.380 Base-Backbone interact. energy: 3.110 local terms energy: -116.044902 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -607.320842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.320842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.466880 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.011 local terms energy: -166.651146 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -51.719 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: 79 Temperature: 0.950000 Total energy: -607.585784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.612478 (E_RNA) where: Base-Base interactions energy: -443.549 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.042 local terms energy: -164.021315 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -595.072273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603768 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.156 local terms energy: -163.861140 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -574.112555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645804 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.642 local terms energy: -156.856933 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -46.680 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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -560.960619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.960619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320164 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.403 local terms energy: -146.850766 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -44.247 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -574.269796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.454845 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.507 local terms energy: -149.749811 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -47.050 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: 79 Temperature: 1.200000 Total energy: -552.116493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.360186 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.200 local terms energy: -135.944313 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -463.975637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.975637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.079738 (E_RNA) where: Base-Base interactions energy: -339.299 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.538 local terms energy: -131.243699 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 7.104 (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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -500.348365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.348365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.963214 (E_RNA) where: Base-Base interactions energy: -371.155 where: short stacking energy: -131.634 Base-Backbone interact. energy: 4.127 local terms energy: -133.934407 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -428.271542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.271542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.326823 (E_RNA) where: Base-Base interactions energy: -322.709 where: short stacking energy: -122.197 Base-Backbone interact. energy: 0.282 local terms energy: -109.944960 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -608.653916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.037777 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.003 local terms energy: -171.956957 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.757 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -591.110667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414186 (E_RNA) where: Base-Base interactions energy: -431.272 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.264 local terms energy: -159.878002 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -48.740 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -599.060969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.060969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167908 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.003 local terms energy: -162.079818 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.828 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -572.473376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689947 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.273 local terms energy: -150.549220 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -565.954764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295900 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.554 local terms energy: -145.297955 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -550.213327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015019 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -146.568 Base-Backbone interact. energy: 1.254 local terms energy: -152.435335 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -544.880601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.125441 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.594 local terms energy: -142.486230 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -457.928800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.928800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.608113 (E_RNA) where: Base-Base interactions energy: -351.635 where: short stacking energy: -130.986 Base-Backbone interact. energy: 0.102 local terms energy: -116.979096 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -503.131206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.131206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.583508 (E_RNA) where: Base-Base interactions energy: -384.676 where: short stacking energy: -137.094 Base-Backbone interact. energy: 0.323 local terms energy: -119.230597 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -453.655206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.655206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.894960 (E_RNA) where: Base-Base interactions energy: -348.954 where: short stacking energy: -123.107 Base-Backbone interact. energy: 3.792 local terms energy: -112.732884 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -599.298432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.298432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500134 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.001 local terms energy: -158.282690 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -51.345 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -598.471348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.471348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.828147 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.587 local terms energy: -155.915659 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -600.116166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.267256 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.005 local terms energy: -157.876275 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -53.029 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -578.334116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.334116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580249 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -161.243 Base-Backbone interact. energy: -1.526 local terms energy: -151.114820 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -562.869710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273963 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.645 local terms energy: -148.475719 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -549.129987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.129987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214288 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.227 local terms energy: -134.896365 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -539.989867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.234137 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.280 local terms energy: -136.164099 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -512.389104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.389104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.489874 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.259 local terms energy: -141.037704 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -432.837269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.837269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.572885 (E_RNA) where: Base-Base interactions energy: -331.925 where: short stacking energy: -125.237 Base-Backbone interact. energy: -1.151 local terms energy: -110.497028 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -464.249385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.249385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.268693 (E_RNA) where: Base-Base interactions energy: -342.718 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.319 local terms energy: -127.231391 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -609.222975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.222975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.282511 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.369034 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.361 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -599.538061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828928 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -165.574365 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -52.903 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -593.510119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.807129 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -166.525 Base-Backbone interact. energy: 0.454 local terms energy: -166.409599 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -573.130700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578140 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.726 local terms energy: -158.590767 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -570.051064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.051064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.245433 (E_RNA) where: Base-Base interactions energy: -430.015 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.961 local terms energy: -142.155523 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -552.594295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.594295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.112103 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.082 local terms energy: -134.779837 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -548.407971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.832857 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.802 local terms energy: -146.887005 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -42.122 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -525.820155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.820155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.396855 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.407 local terms energy: -137.596706 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -38.562 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -487.302045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.302045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.679315 (E_RNA) where: Base-Base interactions energy: -359.947 where: short stacking energy: -134.562 Base-Backbone interact. energy: -1.184 local terms energy: -128.548287 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -431.809957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.809957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.099738 (E_RNA) where: Base-Base interactions energy: -330.645 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.753 local terms energy: -113.148238 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 12.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -612.370097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.370097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.464016 (E_RNA) where: Base-Base interactions energy: -445.559 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.006 local terms energy: -167.155528 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -590.959758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.959758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.094128 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.260 local terms energy: -155.463806 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -52.650 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: 83 Temperature: 1.000000 Total energy: -587.343838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.343838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835214 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.001 local terms energy: -156.106375 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -568.616059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794897 (E_RNA) where: Base-Base interactions energy: -423.288 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.346 local terms energy: -145.216496 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -581.446200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.446200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816291 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.281 local terms energy: -152.615876 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -557.380012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.380012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.498397 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.411 local terms energy: -135.013420 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -553.030456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385943 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.021 local terms energy: -131.357439 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -519.883613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.883613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.118301 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.039 local terms energy: -125.810866 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.090 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -488.285986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.918410 (E_RNA) where: Base-Base interactions energy: -368.592 where: short stacking energy: -128.212 Base-Backbone interact. energy: -0.902 local terms energy: -119.424977 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -419.461254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.461254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.036299 (E_RNA) where: Base-Base interactions energy: -300.330 where: short stacking energy: -121.172 Base-Backbone interact. energy: -2.033 local terms energy: -132.498973 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -605.315649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.430931 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.004 local terms energy: -168.899717 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -582.587875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.587875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925540 (E_RNA) where: Base-Base interactions energy: -434.035 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.022 local terms energy: -148.868532 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.631 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -596.586123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.586123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863274 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.001 local terms energy: -153.167545 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.180 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -561.854856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.854856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353744 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.308 local terms energy: -144.144887 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -47.267 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: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -560.243807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764883 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -149.830 Base-Backbone interact. energy: 1.991 local terms energy: -164.402181 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -556.167734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.167734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358465 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.793 local terms energy: -148.917724 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.575 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -560.909967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.909967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240714 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.234 local terms energy: -138.379426 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -48.500 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -516.716837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.880795 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.857 local terms energy: -134.554205 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -38.815 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -425.110005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.110005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.188676 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.824 local terms energy: -114.960257 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 11.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -476.377706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.377706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.906041 (E_RNA) where: Base-Base interactions energy: -363.525 where: short stacking energy: -135.115 Base-Backbone interact. energy: 0.093 local terms energy: -115.473723 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -614.255831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.255831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.366934 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.005 local terms energy: -165.566109 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -598.300243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785527 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.003 local terms energy: -155.045270 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.848 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: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -575.546674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666548 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.003 local terms energy: -148.945111 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -570.422819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776943 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.145 local terms energy: -160.017583 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -563.360527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.360527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.687178 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.742 local terms energy: -141.964860 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -46.233 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: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -581.192038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.556211 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.002 local terms energy: -158.082931 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -559.510838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.510838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.816156 (E_RNA) where: Base-Base interactions energy: -412.017 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.004 local terms energy: -147.795203 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.420 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -525.714903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.714903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651809 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -145.497 Base-Backbone interact. energy: 3.220 local terms energy: -143.971769 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -435.521517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.521517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.213164 (E_RNA) where: Base-Base interactions energy: -328.944 where: short stacking energy: -119.034 Base-Backbone interact. energy: -1.156 local terms energy: -111.257178 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -482.412776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.412776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565006 (E_RNA) where: Base-Base interactions energy: -364.711 where: short stacking energy: -129.418 Base-Backbone interact. energy: -1.132 local terms energy: -119.722141 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 3.152 (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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.670083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.670083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.737201 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -169.598 Base-Backbone interact. energy: 0.678 local terms energy: -166.192965 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -608.829057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.915762 (E_RNA) where: Base-Base interactions energy: -448.475 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.002 local terms energy: -160.438965 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -573.357023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871745 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.447 local terms energy: -155.730814 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -44.658 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -572.800143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.800143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205820 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.146 local terms energy: -156.249229 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.229 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -591.494984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.494984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849548 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.041 local terms energy: -156.003243 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -550.843501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.843501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.144752 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -151.486 Base-Backbone interact. energy: 0.964 local terms energy: -139.904341 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -47.759 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -559.528395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.801470 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.245 local terms energy: -132.915707 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -48.666 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: 86 Temperature: 1.250000 Total energy: -526.626709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.626709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.900221 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -149.097 Base-Backbone interact. energy: 0.480 local terms energy: -145.475611 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 3.274 (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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -501.887779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.887779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.542890 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -150.316 Base-Backbone interact. energy: 1.337 local terms energy: -122.034334 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -444.618894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.618894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.203610 (E_RNA) where: Base-Base interactions energy: -332.024 where: short stacking energy: -118.979 Base-Backbone interact. energy: -1.120 local terms energy: -121.301097 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -605.653815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.653815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944034 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.156 local terms energy: -163.823182 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -600.770392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285926 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.002 local terms energy: -167.015086 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -565.683527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.683527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.937135 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -153.486 Base-Backbone interact. energy: 0.195 local terms energy: -151.460246 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -586.973564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.973564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.113165 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.052 local terms energy: -157.683608 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -568.045015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.045015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.393056 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.016 local terms energy: -141.091584 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.535 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -568.535103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.535103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.881130 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.002 local terms energy: -145.516815 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.755 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -542.609463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.609463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.868496 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.241 local terms energy: -137.277630 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -42.755 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -528.042181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.042181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.219371 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -145.512 Base-Backbone interact. energy: 0.411 local terms energy: -140.774663 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -484.878503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.878503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698043 (E_RNA) where: Base-Base interactions energy: -363.822 where: short stacking energy: -134.981 Base-Backbone interact. energy: -1.509 local terms energy: -126.366822 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 6.820 (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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -438.980169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.980169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.142693 (E_RNA) where: Base-Base interactions energy: -322.033 where: short stacking energy: -113.806 Base-Backbone interact. energy: -1.206 local terms energy: -121.713928 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -609.222245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.222245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478301 (E_RNA) where: Base-Base interactions energy: -450.776 where: short stacking energy: -176.574 Base-Backbone interact. energy: -0.241 local terms energy: -158.462209 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -46.921 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -599.887564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095921 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.076 local terms energy: -163.734334 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.507 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -599.057125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.057125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293003 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.006 local terms energy: -153.136355 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.918 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -565.483186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760165 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -155.928 Base-Backbone interact. energy: 0.282 local terms energy: -146.793262 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -583.737540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.737540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158928 (E_RNA) where: Base-Base interactions energy: -425.899 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.291 local terms energy: -157.968808 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -570.641375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024763 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.003 local terms energy: -154.589637 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -549.908877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.908877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223463 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.723 local terms energy: -140.198132 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -45.848 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -517.768070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.149067 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -140.913 Base-Backbone interact. energy: 0.473 local terms energy: -131.751503 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -39.992 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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -497.283717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.283717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.626052 (E_RNA) where: Base-Base interactions energy: -369.307 where: short stacking energy: -135.635 Base-Backbone interact. energy: 1.018 local terms energy: -134.337551 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 5.342 (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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -444.285075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.285075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207552 (E_RNA) where: Base-Base interactions energy: -352.132 where: short stacking energy: -127.699 Base-Backbone interact. energy: 1.917 local terms energy: -107.992479 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 13.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -605.622996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.622996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.736366 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -162.923788 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.439 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -602.474223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.474223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.640993 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.011 local terms energy: -167.084734 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -597.459276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841356 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.004 local terms energy: -165.171350 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -51.025 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -595.902366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126934 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.148 local terms energy: -168.679812 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.276 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -553.183351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477752 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.319 local terms energy: -146.911018 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -560.068934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456706 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.006 local terms energy: -135.745825 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -561.597176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.597176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.707999 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.273 local terms energy: -144.131285 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -502.051628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.051628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.805633 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -131.281 Base-Backbone interact. energy: -0.719 local terms energy: -135.258788 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 4.754 (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: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -499.257046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.257046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.790330 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.269 local terms energy: -129.953519 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -458.263811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.263811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.049908 (E_RNA) where: Base-Base interactions energy: -335.642 where: short stacking energy: -125.016 Base-Backbone interact. energy: -1.392 local terms energy: -128.181359 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.149340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.149340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.282466 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.001 local terms energy: -170.757880 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -594.953620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063749 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.001 local terms energy: -165.552854 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.915 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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -600.783854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.009767 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.001 local terms energy: -165.059630 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.574 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -591.549837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.549837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696288 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.001 local terms energy: -153.449712 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.253 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: 90 Temperature: 1.100000 Total energy: -578.356213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.356213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.585130 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.414 local terms energy: -143.857545 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -537.130718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.130718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.795384 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -157.782 Base-Backbone interact. energy: 2.157 local terms energy: -133.858004 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 2.665 (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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -566.924685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038947 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.740 local terms energy: -137.709380 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -44.289 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: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -490.642237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.642237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.789240 (E_RNA) where: Base-Base interactions energy: -362.663 where: short stacking energy: -132.839 Base-Backbone interact. energy: 0.748 local terms energy: -132.874864 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -462.822494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.822494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.268606 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -129.503 Base-Backbone interact. energy: -1.563 local terms energy: -128.565385 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 8.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -517.517603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.517603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.185995 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.427 local terms energy: -144.596107 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -41.896 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: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -609.281403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.281403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545992 (E_RNA) where: Base-Base interactions energy: -443.581 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.000 local terms energy: -165.964506 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -52.898 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: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -596.215404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.215404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522937 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.000 local terms energy: -164.090932 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -587.058484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679537 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.000 local terms energy: -155.496779 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.481 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -585.197222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.197222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.434023 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.126 local terms energy: -149.933525 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.244 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -592.022811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.022811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395879 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.004 local terms energy: -155.748091 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -52.609 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -562.746272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.992872 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.454 local terms energy: -148.825812 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -44.088 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -545.711411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.711411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.593977 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.432 local terms energy: -131.638172 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -43.355 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -479.250358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.365812 (E_RNA) where: Base-Base interactions energy: -362.503 where: short stacking energy: -139.950 Base-Backbone interact. energy: -1.127 local terms energy: -122.735645 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -509.032645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.032645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.531257 (E_RNA) where: Base-Base interactions energy: -375.043 where: short stacking energy: -135.623 Base-Backbone interact. energy: 3.414 local terms energy: -139.901558 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -500.897413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.551031 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.208 local terms energy: -117.120195 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -615.498392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.498392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.746850 (E_RNA) where: Base-Base interactions energy: -442.040 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.000 local terms energy: -173.706546 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -51.313 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -606.011847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.188185 (E_RNA) where: Base-Base interactions energy: -440.373 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.015 local terms energy: -165.800485 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -599.819422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.994119 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.001 local terms energy: -163.866080 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.161 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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -586.040811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289002 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.001 local terms energy: -156.186172 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -46.282 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -589.602595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674425 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.122 local terms energy: -161.347803 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.456 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -553.218439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.756525 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -163.849 Base-Backbone interact. energy: -1.183 local terms energy: -141.702168 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -44.624 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -550.376792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124827 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -149.235 Base-Backbone interact. energy: -1.173 local terms energy: -152.352536 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 3.748 (S_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: 92 Temperature: 1.250000 Total energy: -483.353609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.353609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.879810 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -140.077 Base-Backbone interact. energy: -1.042 local terms energy: -119.136633 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 2.526 (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: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -495.278823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.278823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991353 (E_RNA) where: Base-Base interactions energy: -357.711 where: short stacking energy: -129.129 Base-Backbone interact. energy: 0.403 local terms energy: -138.683337 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -40.445 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -520.028816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.028816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.589011 (E_RNA) where: Base-Base interactions energy: -393.774 where: short stacking energy: -145.635 Base-Backbone interact. energy: -1.394 local terms energy: -125.421654 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -39.452 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -610.019845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.019845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.242120 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.001 local terms energy: -168.832245 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -604.159657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.159657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.440936 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.001 local terms energy: -160.078534 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.733 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: 93 Temperature: 1.000000 Total energy: -596.370059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.370059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482666 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.013 local terms energy: -157.680815 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -598.858656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.080050 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.000 local terms energy: -158.961493 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -574.089484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464578 (E_RNA) where: Base-Base interactions energy: -427.559 where: short stacking energy: -161.121 Base-Backbone interact. energy: 0.833 local terms energy: -147.783655 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -538.840498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.174611 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.069 local terms energy: -152.245258 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -550.480025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.226218 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.848 local terms energy: -144.499020 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -517.395329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.395329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.454776 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -144.267 Base-Backbone interact. energy: 0.212 local terms energy: -133.847664 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -478.772851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.772851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.387390 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.921 local terms energy: -124.299118 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -496.041875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.041875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552176 (E_RNA) where: Base-Base interactions energy: -370.129 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.180 local terms energy: -126.243339 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -41.133 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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -614.751155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.751155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901274 (E_RNA) where: Base-Base interactions energy: -450.151 where: short stacking energy: -181.223 Base-Backbone interact. energy: -0.122 local terms energy: -164.628774 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -52.159 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -610.290929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.396774 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.004 local terms energy: -175.333963 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -595.782136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.782136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407918 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.003 local terms energy: -155.715670 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -577.710485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.710485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.375614 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.019 local terms energy: -147.995719 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -562.558770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.558770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849391 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.023 local terms energy: -141.802770 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.257 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -549.963511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405338 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.497 local terms energy: -141.999656 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -551.418099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.418099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951751 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.177 local terms energy: -135.302396 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -515.041886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.041886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423343 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -140.652 Base-Backbone interact. energy: 6.281 local terms energy: -135.620267 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -33.834 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: 94 Temperature: 1.300000 Total energy: -488.479871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.479871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.164123 (E_RNA) where: Base-Base interactions energy: -352.627 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.599 local terms energy: -137.938279 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -515.502789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.502789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.449148 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -136.887 Base-Backbone interact. energy: 0.096 local terms energy: -139.008456 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -608.756773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.756773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.768381 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.001 local terms energy: -173.686999 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -615.570383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.570383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.575596 (E_RNA) where: Base-Base interactions energy: -449.992 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.001 local terms energy: -165.582712 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -601.427942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.937684 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -171.271 Base-Backbone interact. energy: 0.597 local terms energy: -161.848645 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -579.328519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626730 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.001 local terms energy: -145.876612 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -577.588841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.091351 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.209 local terms energy: -152.600258 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -553.411213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.411213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.504633 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.084 local terms energy: -133.059032 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -535.466746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823964 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.620 local terms energy: -128.235317 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -512.857023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.857023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.484671 (E_RNA) where: Base-Base interactions energy: -382.771 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.469 local terms energy: -130.244763 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -489.499597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.499597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.419299 (E_RNA) where: Base-Base interactions energy: -367.523 where: short stacking energy: -137.145 Base-Backbone interact. energy: 2.297 local terms energy: -126.192691 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -480.254082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.254082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.359614 (E_RNA) where: Base-Base interactions energy: -351.117 where: short stacking energy: -144.429 Base-Backbone interact. energy: 0.172 local terms energy: -134.414848 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 5.106 (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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -604.926822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.926822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.193127 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.001 local terms energy: -166.225825 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -605.641063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951385 (E_RNA) where: Base-Base interactions energy: -438.054 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.000 local terms energy: -167.896711 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -589.852185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.852185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939734 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.005 local terms energy: -164.992771 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.185 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -588.562770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.914242 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.041 local terms energy: -160.647931 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -578.117436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.117436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.391018 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.013 local terms energy: -147.272288 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -564.856246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059671 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.224 local terms energy: -151.004560 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -45.099 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: 96 Temperature: 1.200000 Total energy: -528.899933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.899933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.271397 (E_RNA) where: Base-Base interactions energy: -389.600 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.826 local terms energy: -144.004594 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -511.320376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.064260 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -134.368 Base-Backbone interact. energy: -1.214 local terms energy: -129.052960 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -505.321131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.321131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.202086 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.723 local terms energy: -128.838446 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -490.606506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.178288 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -137.231 Base-Backbone interact. energy: 1.362 local terms energy: -136.259602 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -603.713846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930138 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.012 local terms energy: -162.603401 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -50.849 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: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -601.754351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.754351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895432 (E_RNA) where: Base-Base interactions energy: -439.651 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.041 local terms energy: -162.435787 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -592.489608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.489608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754161 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.006 local terms energy: -150.384754 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -587.567992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.567992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.752235 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.005 local terms energy: -152.273790 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -47.143 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: 97 Temperature: 1.100000 Total energy: -584.409753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.409753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565382 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.009 local terms energy: -155.100745 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.554 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: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -548.595794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.595794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.607409 (E_RNA) where: Base-Base interactions energy: -412.156 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.447 local terms energy: -139.003854 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -567.379753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551586 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.396 local terms energy: -144.635451 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -524.699991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.404099 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -141.571 Base-Backbone interact. energy: 8.189 local terms energy: -144.046663 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -508.416149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.876996 (E_RNA) where: Base-Base interactions energy: -379.817 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.905 local terms energy: -131.154415 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -487.910605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.910605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.826349 (E_RNA) where: Base-Base interactions energy: -350.805 where: short stacking energy: -135.650 Base-Backbone interact. energy: 1.726 local terms energy: -139.747844 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -612.838420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.838420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.958146 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.000 local terms energy: -165.496113 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -604.374498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.374498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.753011 (E_RNA) where: Base-Base interactions energy: -444.042 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.710164 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -594.616500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871927 (E_RNA) where: Base-Base interactions energy: -439.392 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.160 local terms energy: -155.320420 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -53.135 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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -598.898322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.069301 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.295 local terms energy: -164.890108 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -576.774340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213384 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.001 local terms energy: -147.321790 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -46.997 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -545.185490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.185490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.351212 (E_RNA) where: Base-Base interactions energy: -401.581 where: short stacking energy: -155.036 Base-Backbone interact. energy: -1.553 local terms energy: -142.216928 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -43.938 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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -542.581191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.935971 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.178 local terms energy: -136.060087 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -515.478678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.478678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.224098 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.322 local terms energy: -139.447844 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -503.588065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.588065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.293712 (E_RNA) where: Base-Base interactions energy: -376.279 where: short stacking energy: -139.647 Base-Backbone interact. energy: -0.772 local terms energy: -129.242686 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -465.567738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.567738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.959492 (E_RNA) where: Base-Base interactions energy: -350.031 where: short stacking energy: -132.041 Base-Backbone interact. energy: 5.735 local terms energy: -126.663544 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 5.392 (S_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: 99 Temperature: 0.900000 Total energy: -605.086629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.218531 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.287 local terms energy: -165.479359 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.853 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -596.838973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969113 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.001 local terms energy: -159.998774 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -598.791827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.235870 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.002 local terms energy: -159.803116 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -581.634719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.634719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943756 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.000 local terms energy: -153.664405 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -50.192 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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -576.523719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898513 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.149 local terms energy: -151.975029 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.775 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: 99 Temperature: 1.150000 Total energy: -551.916676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330389 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -154.979 Base-Backbone interact. energy: 0.240 local terms energy: -145.751678 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -40.985 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -546.012571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.012571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702914 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.256 local terms energy: -147.867959 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -46.486 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -496.546651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.546651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523301 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -134.261 Base-Backbone interact. energy: -1.134 local terms energy: -129.687390 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.636 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -511.792700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.792700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486282 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.906 local terms energy: -132.550642 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -42.367 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -480.237433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.237433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.564658 (E_RNA) where: Base-Base interactions energy: -354.623 where: short stacking energy: -134.351 Base-Backbone interact. energy: 1.587 local terms energy: -132.528948 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -609.581559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.581559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.028424 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.001 local terms energy: -169.396455 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.723752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.017169 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.001 local terms energy: -157.423710 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.156763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432032 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.013 local terms energy: -163.392289 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -50.785 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: 100 Temperature: 1.050000 Total energy: -586.197888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407720 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.003 local terms energy: -157.911320 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -578.134006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234512 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.175 local terms energy: -145.402130 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.074 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: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -568.141891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533336 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.397 local terms energy: -150.321507 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -553.427008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906098 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.648 local terms energy: -143.321061 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -491.646672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.646672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.230403 (E_RNA) where: Base-Base interactions energy: -361.573 where: short stacking energy: -128.589 Base-Backbone interact. energy: 0.752 local terms energy: -139.346529 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -502.832473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.832473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.209351 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -146.300 Base-Backbone interact. energy: 2.045 local terms energy: -121.074593 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -498.677798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219271 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -137.760 Base-Backbone interact. energy: 0.588 local terms energy: -114.706859 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -609.224358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.224358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.310974 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.001 local terms energy: -166.722770 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -52.354 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -604.375895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.375895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544629 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.002 local terms energy: -166.949174 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -598.729714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.729714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810222 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.001 local terms energy: -154.803460 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -590.923141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.109635 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.156 local terms energy: -159.610272 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.128 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: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -592.228570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.775524 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -168.288 Base-Backbone interact. energy: 2.633 local terms energy: -157.936165 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.620 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -558.913011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438142 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.103 local terms energy: -142.914679 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -545.214261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.214261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.670159 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.070 local terms energy: -139.054234 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -511.738161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.738161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.601491 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -150.296 Base-Backbone interact. energy: 0.309 local terms energy: -121.400334 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -503.799869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.799869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.044192 (E_RNA) where: Base-Base interactions energy: -370.659 where: short stacking energy: -137.594 Base-Backbone interact. energy: 0.747 local terms energy: -135.265009 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -484.577204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.577204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.003114 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.401 local terms energy: -110.520339 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 1.426 (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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -608.409131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.635687 (E_RNA) where: Base-Base interactions energy: -447.789 where: short stacking energy: -175.858 Base-Backbone interact. energy: -0.007 local terms energy: -160.838878 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -604.423363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.423363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.877267 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.002 local terms energy: -166.868463 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.936 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -601.802042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962961 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.001 local terms energy: -157.519936 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -590.378798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.643385 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.041 local terms energy: -158.362674 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -577.023499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.023499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088432 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.043 local terms energy: -142.715518 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -552.828885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.828885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941178 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.833 local terms energy: -141.572930 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -511.067758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.067758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.578219 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -145.399 Base-Backbone interact. energy: 0.102 local terms energy: -114.831770 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -35.259 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: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -536.142650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.142650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.459756 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -152.887 Base-Backbone interact. energy: -1.223 local terms energy: -140.412971 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -41.921 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: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -508.573911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.573911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173802 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -140.271 Base-Backbone interact. energy: 0.754 local terms energy: -130.878619 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -495.808677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.808677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.597507 (E_RNA) where: Base-Base interactions energy: -367.313 where: short stacking energy: -140.475 Base-Backbone interact. energy: 0.903 local terms energy: -134.091642 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -605.947290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995985 (E_RNA) where: Base-Base interactions energy: -446.529 where: short stacking energy: -174.343 Base-Backbone interact. energy: -0.006 local terms energy: -159.461400 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -47.036 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -610.261942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.261942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.545890 (E_RNA) where: Base-Base interactions energy: -444.244 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.411 local terms energy: -165.890276 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -594.220644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.220644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333197 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.001 local terms energy: -158.236371 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -583.097377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.097377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293080 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.011 local terms energy: -154.363542 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -586.010281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102853 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.157 local terms energy: -145.035631 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -559.436091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.897025 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -159.203 Base-Backbone interact. energy: 1.534 local terms energy: -139.246834 where: bonds (distance) C4'-P energy: -7.573 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.190 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -535.870925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.870925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.235421 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -141.371 Base-Backbone interact. energy: 0.123 local terms energy: -140.431690 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -39.073 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -525.644214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.644214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.064915 (E_RNA) where: Base-Base interactions energy: -399.080 where: short stacking energy: -151.082 Base-Backbone interact. energy: 1.228 local terms energy: -128.212903 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -41.068 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: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -535.326357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.326357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.798070 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.885 local terms energy: -141.369067 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -42.258 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: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -515.884924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.884924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.880293 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.742 local terms energy: -138.628712 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -610.618961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.618961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801045 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.000 local terms energy: -174.068906 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.504 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -601.770838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.851130 (E_RNA) where: Base-Base interactions energy: -429.921 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.001 local terms energy: -171.928819 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.263491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.263491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426429 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.413 local terms energy: -158.175496 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.023 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -598.769297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.769297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052236 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.239 local terms energy: -163.826502 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -53.071 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -582.327013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963472 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.005 local terms energy: -153.437653 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -572.969148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711743 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.041 local terms energy: -155.137430 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -516.737440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.737440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.438287 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -138.196 Base-Backbone interact. energy: 0.295 local terms energy: -138.103449 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -518.945954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.448741 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -145.782 Base-Backbone interact. energy: 1.965 local terms energy: -133.774499 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -532.809950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.809950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.191980 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.474 local terms energy: -145.491571 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -536.954741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.954741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836761 (E_RNA) where: Base-Base interactions energy: -403.786 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.555 local terms energy: -133.495028 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -612.435498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.435498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.747693 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -176.612 Base-Backbone interact. energy: -0.281 local terms energy: -169.059706 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.397 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: 105 Temperature: 0.950000 Total energy: -607.562978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.662104 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.000 local terms energy: -164.232448 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -595.338275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.452449 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.024 local terms energy: -158.307005 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.278 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -581.177849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.177849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526854 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.001 local terms energy: -160.182546 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -590.169604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273782 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.001 local terms energy: -147.173319 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -530.367387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.367387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.045022 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -149.660 Base-Backbone interact. energy: 0.461 local terms energy: -135.001089 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -569.979588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.160358 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.240 local terms energy: -147.075529 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -513.796866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.796866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171181 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -144.066 Base-Backbone interact. energy: 0.296 local terms energy: -130.232555 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -41.750 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -523.838554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.838554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.513661 (E_RNA) where: Base-Base interactions energy: -386.854 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.533 local terms energy: -141.127477 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -526.598087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.598087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.182374 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.300 local terms energy: -131.240971 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -43.244 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -614.466314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.466314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731485 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.003 local terms energy: -168.399597 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -605.275261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.768687 (E_RNA) where: Base-Base interactions energy: -440.671 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.002 local terms energy: -165.095895 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -52.362 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -592.975745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246739 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.026291 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -587.958680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.958680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298735 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.050 local terms energy: -157.887397 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -579.583801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952317 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.007 local terms energy: -142.864313 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -527.153323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.153323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.399640 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.796 local terms energy: -138.171754 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -569.317172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.317172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688528 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.002 local terms energy: -138.442848 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -520.995485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.995485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749143 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -144.236 Base-Backbone interact. energy: 3.304 local terms energy: -135.346642 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -526.471391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.471391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.049643 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -150.360 Base-Backbone interact. energy: -1.385 local terms energy: -127.283623 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -42.150 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -518.828331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.828331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.634241 (E_RNA) where: Base-Base interactions energy: -381.376 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.548 local terms energy: -137.710364 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -44.065 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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -611.477106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.477106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.826852 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.012 local terms energy: -170.849462 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -603.609308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843573 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.008 local terms energy: -162.830001 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -599.247140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.627002 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.002 local terms energy: -156.825507 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.778 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -589.024987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235065 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.003 local terms energy: -152.527744 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -570.385050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.385050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.954659 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.005 local terms energy: -145.427369 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -583.916605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321554 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.006 local terms energy: -152.355018 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.378 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -524.539228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.539228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.785231 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.587 local terms energy: -129.008798 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -546.897142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.897142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383693 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.202 local terms energy: -134.683703 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -519.486511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.486511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.701245 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -138.840 Base-Backbone interact. energy: 0.253 local terms energy: -123.053546 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -511.107935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.107935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.157243 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -143.789 Base-Backbone interact. energy: -1.066 local terms energy: -119.017030 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -39.980 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: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -609.959777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.075927 (E_RNA) where: Base-Base interactions energy: -450.362 where: short stacking energy: -178.609 Base-Backbone interact. energy: -0.159 local terms energy: -159.688454 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -599.270947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.270947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406016 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.380 local terms energy: -156.264132 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -599.994340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.994340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293286 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.290 local terms energy: -164.131741 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.414 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -590.696129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.183833 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.003 local terms energy: -155.723892 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -584.740591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.740591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358137 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.123 local terms energy: -156.046721 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -564.154659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.154659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.211500 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.244 local terms energy: -136.907661 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -553.803486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.803486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112395 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.514 local terms energy: -144.700737 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -508.840090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.840090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.101642 (E_RNA) where: Base-Base interactions energy: -369.903 where: short stacking energy: -134.937 Base-Backbone interact. energy: 0.688 local terms energy: -140.887009 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -504.747212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.747212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.903488 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -139.141 Base-Backbone interact. energy: -1.498 local terms energy: -135.100696 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 2.156 (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: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -501.582195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.582195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260465 (E_RNA) where: Base-Base interactions energy: -368.420 where: short stacking energy: -133.110 Base-Backbone interact. energy: 0.971 local terms energy: -134.811959 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -39.455 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -613.470487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.470487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.614523 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.023 local terms energy: -172.784220 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -52.052 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -611.128024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.128024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.305085 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.001 local terms energy: -164.545938 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -52.376 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -590.858165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.130220 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.002 local terms energy: -151.216448 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -589.245202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415141 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.001 local terms energy: -158.570825 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -580.295796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.295796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692524 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.001 local terms energy: -155.656509 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -572.117272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249817 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.017 local terms energy: -152.876609 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -559.477163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821380 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.696 local terms energy: -143.232259 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -45.063 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: 109 Temperature: 1.250000 Total energy: -511.131617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.131617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.982676 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.787 local terms energy: -132.827855 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -513.460237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.460237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.184916 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.466 local terms energy: -133.585056 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -486.045055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.045055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.609413 (E_RNA) where: Base-Base interactions energy: -367.867 where: short stacking energy: -136.012 Base-Backbone interact. energy: 3.814 local terms energy: -122.555995 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -621.838462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.838462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.263850 (E_RNA) where: Base-Base interactions energy: -449.323 where: short stacking energy: -177.377 Base-Backbone interact. energy: -0.534 local terms energy: -172.407069 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -607.619355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.619355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.774630 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.003 local terms energy: -163.697325 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -602.402354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.402354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.566242 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.001 local terms energy: -158.829196 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -591.284595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.284595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.499522 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.001 local terms energy: -152.565878 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -586.943031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.289015 (E_RNA) where: Base-Base interactions energy: -425.530 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.170 local terms energy: -161.942113 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -570.630840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.630840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.065594 (E_RNA) where: Base-Base interactions energy: -420.422 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.002 local terms energy: -150.641273 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -553.886398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.886398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.284332 (E_RNA) where: Base-Base interactions energy: -401.065 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.855 local terms energy: -152.363982 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -524.363088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.363088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.927562 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -150.075 Base-Backbone interact. energy: 0.269 local terms energy: -129.679972 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -498.589963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.589963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.464779 (E_RNA) where: Base-Base interactions energy: -374.621 where: short stacking energy: -140.598 Base-Backbone interact. energy: 2.853 local terms energy: -127.696252 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -505.140232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.140232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.619640 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -136.027 Base-Backbone interact. energy: 1.508 local terms energy: -134.856507 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 4.479 (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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -611.488190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.488190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.499178 (E_RNA) where: Base-Base interactions energy: -445.063 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.002 local terms energy: -166.434374 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -601.922687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.922687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.052997 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.134 local terms energy: -163.603868 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.130 (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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -604.582762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.582762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859868 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.156 local terms energy: -167.186984 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -581.731172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959401 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.001 local terms energy: -158.855391 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -579.279260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562004 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.013 local terms energy: -161.212778 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -594.634739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.634739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.994383 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.002 local terms energy: -160.512691 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -50.396 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -547.360512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.360512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061658 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.521 local terms energy: -134.030306 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -513.011565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.011565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.722581 (E_RNA) where: Base-Base interactions energy: -395.765 where: short stacking energy: -146.312 Base-Backbone interact. energy: -0.855 local terms energy: -118.102667 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -510.143851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.143851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.970256 (E_RNA) where: Base-Base interactions energy: -381.103 where: short stacking energy: -136.929 Base-Backbone interact. energy: 4.213 local terms energy: -134.080812 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.877 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: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -494.033815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.033815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.522027 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -137.071 Base-Backbone interact. energy: 0.753 local terms energy: -125.156673 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -40.048 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: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -613.118075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.118075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.231512 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.001 local terms energy: -168.705824 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.232 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -590.853165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.853165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.959829 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.041 local terms energy: -156.540077 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.580 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -590.287822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688635 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.179 local terms energy: -153.842933 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -590.521126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546743 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.005 local terms energy: -146.520622 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -50.418 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: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -579.692312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.856382 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.003 local terms energy: -156.274299 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -566.556974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.556974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.816550 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.788 local terms energy: -144.152305 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -49.992 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -542.629583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.629583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.846057 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.911 local terms energy: -138.286759 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -44.095 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -538.176105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.176105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.635301 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -149.984 Base-Backbone interact. energy: -1.296 local terms energy: -135.557496 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -506.997302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.997302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.228115 (E_RNA) where: Base-Base interactions energy: -375.057 where: short stacking energy: -139.316 Base-Backbone interact. energy: 0.547 local terms energy: -133.718046 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -494.087896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.087896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.360051 (E_RNA) where: Base-Base interactions energy: -371.869 where: short stacking energy: -137.877 Base-Backbone interact. energy: -0.973 local terms energy: -124.517611 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -605.424671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.424671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592957 (E_RNA) where: Base-Base interactions energy: -449.316 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.001 local terms energy: -156.275784 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.365 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: 113 Temperature: 0.950000 Total energy: -601.156866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238646 (E_RNA) where: Base-Base interactions energy: -448.618 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.001 local terms energy: -152.619154 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.488 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: 113 Temperature: 1.000000 Total energy: -589.134847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.229243 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -156.105448 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.825 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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -589.417259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.907659 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.003 local terms energy: -157.442329 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -584.497336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.912143 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.005 local terms energy: -164.557951 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -552.066154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.066154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185605 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.075 local terms energy: -137.114073 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -46.165 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: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -560.835450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.351206 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.003 local terms energy: -149.541840 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -521.536902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.536902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.220400 (E_RNA) where: Base-Base interactions energy: -389.219 where: short stacking energy: -150.097 Base-Backbone interact. energy: 4.599 local terms energy: -137.600384 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.490 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -545.251912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.758885 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.684 local terms energy: -135.879255 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -42.811 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -497.215588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.215588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622050 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -142.430 Base-Backbone interact. energy: 4.403 local terms energy: -121.360258 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -612.008403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.008403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.586525 (E_RNA) where: Base-Base interactions energy: -438.668 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.000 local terms energy: -173.918185 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -52.846 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -607.597911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.597911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.793109 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.002 local terms energy: -168.683321 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -594.071621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.600685 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.122 local terms energy: -156.586292 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -593.908892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.908892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.166109 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.045 local terms energy: -160.571879 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.395 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -575.097455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.097455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.696457 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.004 local terms energy: -158.710427 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.022 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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -572.401682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066578 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.023 local terms energy: -148.997515 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -47.395 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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -568.159542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277113 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.004 local terms energy: -137.740896 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.118 (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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -514.595591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243925 (E_RNA) where: Base-Base interactions energy: -382.418 where: short stacking energy: -143.413 Base-Backbone interact. energy: 1.271 local terms energy: -134.097444 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -519.504434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.504434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.063950 (E_RNA) where: Base-Base interactions energy: -387.844 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.797 local terms energy: -131.479946 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -491.414087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.414087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.860485 (E_RNA) where: Base-Base interactions energy: -375.685 where: short stacking energy: -138.136 Base-Backbone interact. energy: -0.562 local terms energy: -115.613851 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -36.232 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: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -616.539815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.539815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.971952 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.242 local terms energy: -174.386767 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -51.974 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.493247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.493247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.519847 (E_RNA) where: Base-Base interactions energy: -444.729 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.002 local terms energy: -155.789170 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -604.952017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351770 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.012 local terms energy: -170.292328 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -51.884 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -588.252159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528469 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.012 local terms energy: -153.559080 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -590.986944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.986944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.300477 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.000 local terms energy: -154.075690 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.550 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -578.967078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024394 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.002 local terms energy: -145.865828 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.484 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -552.081908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.081908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.647369 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.018 local terms energy: -134.880944 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -50.647 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -548.897406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.897406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159987 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.883 local terms energy: -138.430775 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -46.047 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -508.082883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.082883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001206 (E_RNA) where: Base-Base interactions energy: -375.109 where: short stacking energy: -140.071 Base-Backbone interact. energy: 0.499 local terms energy: -134.391008 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -486.809439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.430511 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.738 local terms energy: -105.995159 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -34.277 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: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.461613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.461613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.569934 (E_RNA) where: Base-Base interactions energy: -452.220 where: short stacking energy: -176.398 Base-Backbone interact. energy: -0.003 local terms energy: -156.359708 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -606.753061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.914508 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.001 local terms energy: -167.531014 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.612 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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -592.534151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811742 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.005 local terms energy: -153.560449 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -50.664 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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -592.849499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.849499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347268 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.001 local terms energy: -153.432314 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -573.263360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.338321 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.001 local terms energy: -148.643755 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -566.325479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742377 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.002 local terms energy: -151.333039 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -547.821217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.821217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377804 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -151.442 Base-Backbone interact. energy: -1.513 local terms energy: -145.808032 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -47.465 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -544.983310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.983310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.389441 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.029 local terms energy: -128.233734 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -45.794 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -492.516989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.516989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.045366 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -137.309 Base-Backbone interact. energy: 0.717 local terms energy: -121.310403 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -504.604217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.604217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.617949 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -136.299 Base-Backbone interact. energy: 0.132 local terms energy: -133.869689 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -611.598101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.598101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727967 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.001 local terms energy: -163.742306 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.130 (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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -598.951287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.951287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233770 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -176.102 Base-Backbone interact. energy: -0.002 local terms energy: -158.447707 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.711 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: 117 Temperature: 1.000000 Total energy: -597.993821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.993821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329453 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.007 local terms energy: -166.117468 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -591.029613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.311057 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.133 local terms energy: -150.248018 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.525 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -584.308158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984360 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.000 local terms energy: -152.291064 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -568.688870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.688870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355097 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.001 local terms energy: -144.241260 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -48.839 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: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -550.519994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.519994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.835353 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -153.690 Base-Backbone interact. energy: -1.463 local terms energy: -133.890990 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -44.969 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -554.285704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.285704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.029167 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.028 local terms energy: -141.330868 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -48.949 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -508.680653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.680653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.075953 (E_RNA) where: Base-Base interactions energy: -385.761 where: short stacking energy: -141.029 Base-Backbone interact. energy: 1.253 local terms energy: -124.567882 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -487.579951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.579951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.755203 (E_RNA) where: Base-Base interactions energy: -382.553 where: short stacking energy: -138.614 Base-Backbone interact. energy: 5.777 local terms energy: -110.979444 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -36.163 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: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -601.019416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.019416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.060096 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.044 local terms energy: -164.258190 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -600.549230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.549230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.624489 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.294 local terms energy: -168.061368 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -599.487714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.487714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578535 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.002 local terms energy: -161.701224 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -594.703708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.802858 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.239 local terms energy: -160.683486 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -588.658232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760547 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.002 local terms energy: -156.774612 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.921 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -571.882267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179119 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.001 local terms energy: -148.233969 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -565.111653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390682 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.010 local terms energy: -140.538910 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -556.432754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.432754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.603802 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.838 local terms energy: -138.502962 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -45.362 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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -508.998391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.998391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048400 (E_RNA) where: Base-Base interactions energy: -384.249 where: short stacking energy: -143.832 Base-Backbone interact. energy: 9.171 local terms energy: -133.971077 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -38.113 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -493.938327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.938327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.369312 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -135.451 Base-Backbone interact. energy: 1.039 local terms energy: -125.082748 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -34.571 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: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.390932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.390932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.950345 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.042 local terms energy: -167.249458 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.901 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -597.980340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.138958 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.016 local terms energy: -160.965426 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.301 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: 119 Temperature: 1.000000 Total energy: -592.413997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.413997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653560 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.001 local terms energy: -151.702634 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.300 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: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -599.034184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.034184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.276519 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.000 local terms energy: -160.793046 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -589.579301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683049 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.000 local terms energy: -162.020992 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.235 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -574.161895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.221571 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.242 local terms energy: -146.643210 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -560.082647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.082647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.408769 (E_RNA) where: Base-Base interactions energy: -411.875 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.002 local terms energy: -148.531732 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.821 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -514.304481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.049867 (E_RNA) where: Base-Base interactions energy: -382.310 where: short stacking energy: -150.962 Base-Backbone interact. energy: 0.855 local terms energy: -133.594631 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -526.922867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.922867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.311059 (E_RNA) where: Base-Base interactions energy: -394.692 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.374 local terms energy: -132.245119 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -42.004 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -505.017564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.017564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.255352 (E_RNA) where: Base-Base interactions energy: -383.775 where: short stacking energy: -142.804 Base-Backbone interact. energy: 0.847 local terms energy: -123.327726 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -607.007190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.007190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.295078 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -168.461 Base-Backbone interact. energy: 0.181 local terms energy: -166.784049 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -608.265081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.326229 (E_RNA) where: Base-Base interactions energy: -437.571 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.007 local terms energy: -170.873017 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -599.782454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.782454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898513 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.042 local terms energy: -160.603672 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -588.050436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.050436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112674 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.006 local terms energy: -156.280323 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -589.364798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.576448 (E_RNA) where: Base-Base interactions energy: -432.107 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.579 local terms energy: -156.889855 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.976 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -585.289482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849377 (E_RNA) where: Base-Base interactions energy: -434.035 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.017 local terms energy: -152.213598 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -578.248068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523769 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.002 local terms energy: -148.678276 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -512.934089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.934089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.418022 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -138.236 Base-Backbone interact. energy: 0.300 local terms energy: -134.007770 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -540.595298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971464 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.271 local terms energy: -136.533643 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -495.278757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.278757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.420282 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -136.788 Base-Backbone interact. energy: -1.768 local terms energy: -120.321499 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -38.976 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -607.399601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.399601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.444831 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -166.370 Base-Backbone interact. energy: 0.311 local terms energy: -166.439166 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -596.342522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.553116 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.476 local terms energy: -158.276142 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -592.919418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.919418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316041 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.001 local terms energy: -158.564640 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -50.790 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -587.262975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.601032 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.122 local terms energy: -162.424101 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -586.156703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.156703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402216 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -154.376974 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -576.394078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.394078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798998 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.003 local terms energy: -156.181134 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -51.268 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -561.138159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678330 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.027 local terms energy: -147.545800 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.819 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: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -537.201768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.707985 (E_RNA) where: Base-Base interactions energy: -407.054 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.320 local terms energy: -130.453046 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -504.588444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.588444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.216072 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -144.600 Base-Backbone interact. energy: 0.234 local terms energy: -124.830316 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -37.262 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -505.300915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.300915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.012595 (E_RNA) where: Base-Base interactions energy: -381.365 where: short stacking energy: -139.283 Base-Backbone interact. energy: 1.741 local terms energy: -126.388066 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -607.559213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.559213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724058 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.239 local terms energy: -163.219120 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.636 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -611.515583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.515583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.690018 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.015 local terms energy: -168.456747 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -593.060897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216981 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.002 local terms energy: -160.950538 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -51.174 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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -584.591048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735960 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.001 local terms energy: -150.134631 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -575.916771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.144972 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.012 local terms energy: -150.295514 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -583.302754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.302754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557714 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.000 local terms energy: -157.385590 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.983 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: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -543.618877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.618877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.814964 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.354 local terms energy: -131.299919 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -548.310101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579039 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.002 local terms energy: -130.589740 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -514.169779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.169779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.679279 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -147.538 Base-Backbone interact. energy: 0.563 local terms energy: -121.221992 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -39.603 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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -493.307755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.307755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.744617 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -142.035 Base-Backbone interact. energy: 0.953 local terms energy: -124.338743 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -608.038102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.217738 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.001 local terms energy: -160.211383 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -601.897503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038574 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.207 local terms energy: -163.012710 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.876 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: 123 Temperature: 1.000000 Total energy: -593.591122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060599 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.001 local terms energy: -156.283669 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -589.158361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614929 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.000 local terms energy: -156.967742 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -588.986343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.986343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022571 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.002 local terms energy: -153.021568 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -553.825541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.979935 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.471 local terms energy: -136.743483 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -580.277452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.651068 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.001 local terms energy: -155.333874 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.220 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: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -511.087417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.087417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.958604 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -140.642 Base-Backbone interact. energy: 10.147 local terms energy: -136.918010 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -529.535223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.535223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.051435 (E_RNA) where: Base-Base interactions energy: -404.502 where: short stacking energy: -152.098 Base-Backbone interact. energy: 1.080 local terms energy: -126.629346 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -491.146669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.146669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.229998 (E_RNA) where: Base-Base interactions energy: -374.271 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.390 local terms energy: -120.568716 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -602.236476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.236476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440481 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -175.616 Base-Backbone interact. energy: -0.003 local terms energy: -164.000430 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.209 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: 124 Temperature: 0.950000 Total energy: -598.291012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.291012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429792 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.002 local terms energy: -158.784991 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.605 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -599.743972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.171430 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.000 local terms energy: -164.084368 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -51.216 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -591.953067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.953067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290802 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -177.180 Base-Backbone interact. energy: -0.001 local terms energy: -155.904490 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.237 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: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -590.586494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249916 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.001 local terms energy: -163.527778 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -555.216557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.216557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.397564 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.811 local terms energy: -151.108888 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -44.201 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -565.391120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.670566 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.007 local terms energy: -143.818358 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -508.613886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.613886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.689139 (E_RNA) where: Base-Base interactions energy: -376.259 where: short stacking energy: -139.793 Base-Backbone interact. energy: 1.700 local terms energy: -136.130380 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -537.625857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.625857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.236797 (E_RNA) where: Base-Base interactions energy: -406.082 where: short stacking energy: -147.968 Base-Backbone interact. energy: -0.042 local terms energy: -132.111960 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -494.762006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.762006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.738518 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -135.373 Base-Backbone interact. energy: 2.849 local terms energy: -137.428223 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -611.632849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.632849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.764277 (E_RNA) where: Base-Base interactions energy: -445.486 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.009 local terms energy: -166.269369 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.672 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: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -617.251865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.251865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.386099 (E_RNA) where: Base-Base interactions energy: -450.734 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.007 local terms energy: -166.645822 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -51.548 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -593.873673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951457 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.001 local terms energy: -159.464324 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.435 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -587.931666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.006175 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.000 local terms energy: -154.580541 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -585.010225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.010225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289320 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.003 local terms energy: -153.474317 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -588.474723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.803797 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.302 local terms energy: -156.970219 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.579 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: 125 Temperature: 1.200000 Total energy: -556.543122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.790162 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -158.781 Base-Backbone interact. energy: -1.308 local terms energy: -134.208045 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.661 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -549.746077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.896752 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.061 local terms energy: -133.356478 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -47.559 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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -503.351523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.351523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.470277 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -145.362 Base-Backbone interact. energy: -0.457 local terms energy: -130.791176 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -495.566073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.566073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.003278 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -131.864 Base-Backbone interact. energy: 0.296 local terms energy: -128.772359 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -610.794163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.794163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.108684 (E_RNA) where: Base-Base interactions energy: -445.422 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.165 local terms energy: -165.521623 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.519416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977310 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.001 local terms energy: -162.837377 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -598.549682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.736992 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.001 local terms energy: -154.210744 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -594.003835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.179254 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -160.737886 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.971 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: 126 Temperature: 1.100000 Total energy: -579.250807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.250807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390686 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -169.934 Base-Backbone interact. energy: 0.141 local terms energy: -147.417697 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -586.158155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348164 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.005 local terms energy: -154.373232 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -549.769047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.769047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.950231 (E_RNA) where: Base-Base interactions energy: -403.643 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.332 local terms energy: -145.975190 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -546.330247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.330247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.575935 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.578 local terms energy: -132.234020 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -49.099 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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -498.233609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.233609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.245908 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -143.217 Base-Backbone interact. energy: 3.773 local terms energy: -127.552077 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -483.566806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.566806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.283704 (E_RNA) where: Base-Base interactions energy: -371.343 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.107 local terms energy: -115.834031 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -602.219119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574789 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.010 local terms energy: -161.769053 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -613.089469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.089469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.748777 (E_RNA) where: Base-Base interactions energy: -453.468 where: short stacking energy: -177.451 Base-Backbone interact. energy: -0.001 local terms energy: -160.279676 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.221 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -591.990322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.143107 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.001 local terms energy: -157.102575 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -596.263811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.263811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425478 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.000 local terms energy: -149.800568 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -585.411735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894037 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.002 local terms energy: -149.611006 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -581.149066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.553580 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.044 local terms energy: -158.217739 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.580 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -561.561260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.088599 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.284 local terms energy: -142.245695 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -46.157 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: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -506.409373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.558309 (E_RNA) where: Base-Base interactions energy: -391.250 where: short stacking energy: -139.624 Base-Backbone interact. energy: -1.094 local terms energy: -115.214305 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -538.233742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.233742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431470 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.267 local terms energy: -136.547673 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -486.646511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.646511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049834 (E_RNA) where: Base-Base interactions energy: -370.990 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.134 local terms energy: -119.092503 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -612.474524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.474524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.654883 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.000 local terms energy: -169.071588 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -601.741593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.741593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764395 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.002 local terms energy: -166.539644 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.098 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -599.587766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.587766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.682103 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.042 local terms energy: -164.812321 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.926 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.992135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.034260 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.221 local terms energy: -148.870904 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -586.994872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.994872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504601 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.048 local terms energy: -155.065065 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -576.312900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579841 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.001 local terms energy: -152.549949 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -507.139944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.139944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009812 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -137.735 Base-Backbone interact. energy: 3.915 local terms energy: -130.576315 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -542.598187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.598187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.043722 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.386 local terms energy: -143.047608 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -44.889 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: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -547.531895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.531895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969011 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.003 local terms energy: -146.989111 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -480.410214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.410214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.462356 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -120.945 Base-Backbone interact. energy: 3.414 local terms energy: -142.577659 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -614.841217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.841217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.923404 (E_RNA) where: Base-Base interactions energy: -447.034 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.016 local terms energy: -167.932184 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -603.321362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.321362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.523901 (E_RNA) where: Base-Base interactions energy: -439.767 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.003 local terms energy: -164.672684 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -598.053366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.053366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.102116 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.015 local terms energy: -165.263202 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -587.152488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.152488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541916 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.004 local terms energy: -155.066479 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -575.850140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.850140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123139 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.021 local terms energy: -146.238956 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.342 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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -580.983564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.983564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175285 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.000 local terms energy: -143.271633 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -530.026569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.026569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.905668 (E_RNA) where: Base-Base interactions energy: -394.147 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.323 local terms energy: -136.435914 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -559.598786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.598786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681878 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.001 local terms energy: -144.264482 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -538.363032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.363032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.553460 (E_RNA) where: Base-Base interactions energy: -405.054 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.710 local terms energy: -132.790141 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -42.524 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -490.081686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.081686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.552795 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -133.248 Base-Backbone interact. energy: 0.096 local terms energy: -125.954282 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -604.485575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.485575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.761903 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.003 local terms energy: -167.189090 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -603.551724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.551724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791376 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.001 local terms energy: -167.695432 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -606.911280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.911280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.014955 (E_RNA) where: Base-Base interactions energy: -447.468 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.000 local terms energy: -160.173831 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -589.517541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.517541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.935082 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.570 local terms energy: -154.391860 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -586.794508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006083 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.017 local terms energy: -155.448440 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.032 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -572.974107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.974107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245772 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.159 local terms energy: -150.709073 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -563.042158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.042158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498141 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.019 local terms energy: -134.828899 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -519.916382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.916382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.887680 (E_RNA) where: Base-Base interactions energy: -377.445 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.893 local terms energy: -144.549518 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -497.543742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.543742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.325161 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -133.416 Base-Backbone interact. energy: 3.386 local terms energy: -133.689624 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -518.631476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.631476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.140804 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.789 local terms energy: -123.763292 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -605.173278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.443390 (E_RNA) where: Base-Base interactions energy: -444.982 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.007 local terms energy: -161.126346 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -611.972629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.972629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168633 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.008 local terms energy: -169.066949 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -595.861460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.978947 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.000 local terms energy: -162.578151 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.474308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959608 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.023 local terms energy: -155.623750 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -594.613303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882144 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.000 local terms energy: -158.483867 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.216 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -573.385259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.385259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903412 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.000 local terms energy: -154.628962 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -559.247873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.624356 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.588 local terms energy: -151.160900 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -520.120670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.120670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.294353 (E_RNA) where: Base-Base interactions energy: -382.502 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.741 local terms energy: -138.051170 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 1.174 (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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -501.718799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.718799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.920259 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -140.926 Base-Backbone interact. energy: 5.039 local terms energy: -125.723321 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -520.679788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.679788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.850363 (E_RNA) where: Base-Base interactions energy: -383.786 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.330 local terms energy: -136.735116 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -40.201 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -613.161806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.161806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.444062 (E_RNA) where: Base-Base interactions energy: -448.456 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.001 local terms energy: -164.987504 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -603.307362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.307362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789312 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.004 local terms energy: -165.725879 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -593.849412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073266 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.282 local terms energy: -150.024283 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -49.620 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -592.794399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.794399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996845 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.007 local terms energy: -157.962738 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -596.970573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.970573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396220 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.000 local terms energy: -165.453903 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -570.764421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.764421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.966876 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.002 local terms energy: -145.789843 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.728 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: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -563.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.544057 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.123 local terms energy: -141.513501 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.586 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: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -521.676868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.676868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.183454 (E_RNA) where: Base-Base interactions energy: -393.140 where: short stacking energy: -143.143 Base-Backbone interact. energy: 0.734 local terms energy: -129.777355 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.718 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -548.948158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.053614 (E_RNA) where: Base-Base interactions energy: -408.169 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.672 local terms energy: -140.212149 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -509.010146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.010146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361672 (E_RNA) where: Base-Base interactions energy: -373.374 where: short stacking energy: -139.559 Base-Backbone interact. energy: 1.293 local terms energy: -137.280661 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -42.035 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.164424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.164424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.400655 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.001 local terms energy: -165.021341 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -598.935921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218703 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.166 local terms energy: -162.164409 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -597.659902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.934783 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.000 local terms energy: -155.605532 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -588.647320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.647320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868878 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.002 local terms energy: -159.034485 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -590.828733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.828733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066470 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.123 local terms energy: -160.084211 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -572.700563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.700563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054542 (E_RNA) where: Base-Base interactions energy: -422.713 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.001 local terms energy: -150.340634 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -563.567958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792615 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.126 local terms energy: -147.687877 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -544.117873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.117873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.065637 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.282 local terms energy: -145.402189 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -506.205550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.205550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.431585 (E_RNA) where: Base-Base interactions energy: -369.130 where: short stacking energy: -130.337 Base-Backbone interact. energy: 0.643 local terms energy: -138.944620 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 1.226 (S_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: 133 Temperature: 1.350000 Total energy: -484.225219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.225219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101967 (E_RNA) where: Base-Base interactions energy: -369.843 where: short stacking energy: -137.054 Base-Backbone interact. energy: -1.005 local terms energy: -117.868715 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -608.738403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.738403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.752068 (E_RNA) where: Base-Base interactions energy: -449.413 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.001 local terms energy: -159.875624 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.014 (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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -598.066424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340639 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -162.506081 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -587.883694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976097 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.000 local terms energy: -157.847110 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.566505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.895857 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.003 local terms energy: -152.420491 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -49.092 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -591.735044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.735044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.043496 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.401 local terms energy: -153.388725 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.611 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -582.040474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675062 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.001 local terms energy: -151.875884 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -553.556821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.556821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.201059 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -153.430 Base-Backbone interact. energy: -1.023 local terms energy: -140.613482 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -558.453902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701505 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.001 local terms energy: -144.262810 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -46.993 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -493.601537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.601537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.837982 (E_RNA) where: Base-Base interactions energy: -377.183 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.109 local terms energy: -117.545555 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -499.769172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.769172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.805622 (E_RNA) where: Base-Base interactions energy: -373.335 where: short stacking energy: -141.990 Base-Backbone interact. energy: 5.065 local terms energy: -132.535961 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -610.263288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.446373 (E_RNA) where: Base-Base interactions energy: -455.732 where: short stacking energy: -179.723 Base-Backbone interact. energy: -0.002 local terms energy: -154.866351 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -605.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.575597 (E_RNA) where: Base-Base interactions energy: -437.797 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.054 local terms energy: -167.725005 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.905 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: 135 Temperature: 1.000000 Total energy: -601.487289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711693 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.003 local terms energy: -162.714544 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -52.495 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -598.410234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744716 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.041 local terms energy: -164.544183 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -50.353 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: 135 Temperature: 1.100000 Total energy: -587.670011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090372 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.041 local terms energy: -158.650348 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -559.102397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.102397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265012 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.288 local terms energy: -137.752431 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -568.400138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.604700 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.001 local terms energy: -155.589751 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -503.307311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660032 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -137.888 Base-Backbone interact. energy: 0.009 local terms energy: -122.972140 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -563.324248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660486 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.050 local terms energy: -149.779071 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -50.125 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -498.334149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.334149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.309576 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -146.860 Base-Backbone interact. energy: 3.859 local terms energy: -122.286962 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -610.261532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.261532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.401706 (E_RNA) where: Base-Base interactions energy: -447.111 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.042 local terms energy: -163.426627 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -606.845234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.845234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.218068 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.004851 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -594.667130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944170 (E_RNA) where: Base-Base interactions energy: -444.783 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.022 local terms energy: -150.139494 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.897 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -579.327047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.478374 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.001 local terms energy: -144.197865 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -46.922 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: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -566.214713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.609849 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.055 local terms energy: -148.026201 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -577.997661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.264342 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.002 local terms energy: -154.588021 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -50.068 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -568.312434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.312434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.502342 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.001 local terms energy: -142.854879 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -496.031076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.031076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.038620 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.456 local terms energy: -122.360674 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -38.568 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -546.144279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.144279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.513197 (E_RNA) where: Base-Base interactions energy: -407.687 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.003 local terms energy: -138.822818 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -496.352361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.723766 (E_RNA) where: Base-Base interactions energy: -370.435 where: short stacking energy: -139.967 Base-Backbone interact. energy: 0.438 local terms energy: -129.726914 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -608.142436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.142436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253728 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.004 local terms energy: -163.238720 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.922 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -609.266791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.266791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.387517 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.001 local terms energy: -165.421601 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -603.332229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.332229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376682 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.058 local terms energy: -162.895439 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.569 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -579.712443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950905 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.017 local terms energy: -149.129997 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -560.841841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048158 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.507 local terms energy: -143.169140 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -580.148449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.148449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.510638 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.002 local terms energy: -149.906539 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -573.253711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737681 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -161.743 Base-Backbone interact. energy: 1.924 local terms energy: -160.456233 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.998 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: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -566.726670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.726670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095856 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.041 local terms energy: -145.661710 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -48.531 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -498.384197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.384197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474500 (E_RNA) where: Base-Base interactions energy: -376.456 where: short stacking energy: -136.174 Base-Backbone interact. energy: -1.443 local terms energy: -124.728632 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -497.174663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.174663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.393446 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -141.535 Base-Backbone interact. energy: 0.153 local terms energy: -125.658914 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 2.219 (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: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -607.195870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281019 (E_RNA) where: Base-Base interactions energy: -443.467 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.000 local terms energy: -163.813519 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -605.542945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.556102 (E_RNA) where: Base-Base interactions energy: -449.645 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.001 local terms energy: -155.910139 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -600.372060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759582 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.043 local terms energy: -160.201462 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -582.147976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362412 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.002 local terms energy: -154.865653 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.291 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -587.153573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405286 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.001 local terms energy: -157.239470 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -562.117516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.117516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458363 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.151 local terms energy: -152.640042 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -559.695071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147604 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.003 local terms energy: -136.802339 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -48.805 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -577.638919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250511 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.022 local terms energy: -155.489054 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -497.353288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.353288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.715248 (E_RNA) where: Base-Base interactions energy: -378.485 where: short stacking energy: -141.003 Base-Backbone interact. energy: 4.214 local terms energy: -128.444262 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -486.434559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.157302 (E_RNA) where: Base-Base interactions energy: -357.259 where: short stacking energy: -126.749 Base-Backbone interact. energy: 0.725 local terms energy: -130.624066 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -38.735 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: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -606.303991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.303991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.464879 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -175.411 Base-Backbone interact. energy: 0.285 local terms energy: -158.833168 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.745 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: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -605.971981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.971981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.170289 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.000 local terms energy: -165.702164 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.092992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.303500 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -160.452854 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -594.553163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.553163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829648 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.006 local terms energy: -161.762214 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -580.524988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.524988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919888 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.003 local terms energy: -152.630670 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -576.430173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.683868 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.168 local terms energy: -154.522195 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -559.501663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857341 (E_RNA) where: Base-Base interactions energy: -409.394 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.726 local terms energy: -149.737572 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -574.211546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.211546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673308 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.001 local terms energy: -155.456217 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -498.544676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.544676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.330009 (E_RNA) where: Base-Base interactions energy: -377.382 where: short stacking energy: -143.916 Base-Backbone interact. energy: 2.906 local terms energy: -125.853430 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -488.103314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.103314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.145689 (E_RNA) where: Base-Base interactions energy: -372.277 where: short stacking energy: -138.823 Base-Backbone interact. energy: 5.289 local terms energy: -126.156905 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -613.555985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.555985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.694987 (E_RNA) where: Base-Base interactions energy: -451.995 where: short stacking energy: -178.432 Base-Backbone interact. energy: -0.008 local terms energy: -161.691804 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.237 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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -606.426256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.703681 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.005 local terms energy: -163.615614 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -600.177196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.177196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.230560 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.156 local terms energy: -164.669679 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -49.879 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -588.729163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952016 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.158 local terms energy: -153.072997 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -586.042719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.042719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.236581 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.000 local terms energy: -148.025837 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -47.733 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -576.786113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139190 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.122 local terms energy: -148.574598 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -560.036232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413880 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.272 local terms energy: -146.396458 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -562.775124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920987 (E_RNA) where: Base-Base interactions energy: -427.112 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.000 local terms energy: -135.808926 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -504.007467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.007467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.185477 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -132.426 Base-Backbone interact. energy: 0.619 local terms energy: -122.505496 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -481.219452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.219452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.018888 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -126.979 Base-Backbone interact. energy: 11.641 local terms energy: -128.338989 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -613.498948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.498948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.813425 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.001 local terms energy: -168.346315 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -604.842895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.842895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.956515 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -170.515389 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -590.887908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406008 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.246 local terms energy: -158.470264 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -52.329 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -591.424818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.424818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.607702 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.003 local terms energy: -158.553013 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -591.236663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280104 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.002 local terms energy: -158.115743 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.750 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: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -545.341251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.341251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.226496 (E_RNA) where: Base-Base interactions energy: -405.682 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.046 local terms energy: -141.000003 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.885 (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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -570.963196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.963196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495590 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.122 local terms energy: -161.081221 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.196 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -567.364871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.364871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631641 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.006 local terms energy: -150.945626 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -514.569622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.569622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.665424 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -142.190 Base-Backbone interact. energy: 0.487 local terms energy: -133.989859 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -37.530 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -500.881699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.881699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.831734 (E_RNA) where: Base-Base interactions energy: -378.509 where: short stacking energy: -141.856 Base-Backbone interact. energy: 1.901 local terms energy: -127.223220 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 2.950 (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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.448861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.448861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.740347 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.001 local terms energy: -165.295804 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -611.256358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.256358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.582387 (E_RNA) where: Base-Base interactions energy: -451.324 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.001 local terms energy: -160.257604 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -596.917972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287489 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -170.488 Base-Backbone interact. energy: 0.006 local terms energy: -160.100969 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.994 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -582.124566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.655041 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.001 local terms energy: -150.731613 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -598.175068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422324 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.000 local terms energy: -166.193242 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -546.773645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381615 (E_RNA) where: Base-Base interactions energy: -403.900 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.083 local terms energy: -146.532975 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -583.762001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.012254 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.001 local terms energy: -154.228626 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -563.253224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.253224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929288 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.828 local terms energy: -140.479075 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -493.409926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.409926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.438151 (E_RNA) where: Base-Base interactions energy: -362.630 where: short stacking energy: -132.178 Base-Backbone interact. energy: -1.190 local terms energy: -132.618527 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -500.744286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.744286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.605188 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -140.511 Base-Backbone interact. energy: 0.474 local terms energy: -119.156944 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.503181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.503181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.654999 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.003 local terms energy: -169.085682 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -607.238910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.592809 (E_RNA) where: Base-Base interactions energy: -442.849 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.000 local terms energy: -164.743054 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.874 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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -602.204268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563349 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.280 local terms energy: -167.702296 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -51.528 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: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -587.281890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.496738 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.239 local terms energy: -153.951326 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -585.902438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.902438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128355 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.004 local terms energy: -162.340956 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.226 (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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -581.147443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555823 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.010 local terms energy: -160.111213 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -541.671810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.328908 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.024 local terms energy: -127.883720 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -582.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.428524 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.001 local terms energy: -157.094509 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -51.471 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -508.698917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.698917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.766879 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -135.405 Base-Backbone interact. energy: 0.615 local terms energy: -137.883393 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -473.468103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.468103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.756429 (E_RNA) where: Base-Base interactions energy: -356.491 where: short stacking energy: -127.971 Base-Backbone interact. energy: -0.419 local terms energy: -117.846012 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -605.533528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.593530 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.010 local terms energy: -159.032977 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.177 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -601.379276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562365 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.001 local terms energy: -162.179355 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -596.800737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.800737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.013069 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.002 local terms energy: -159.147896 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.698 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -588.714241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.714241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971947 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.157 local terms energy: -146.029463 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -591.851056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010254 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.123 local terms energy: -167.402045 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -52.601 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -576.808759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.808759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963020 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.001 local terms energy: -145.068491 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -571.170400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620467 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -148.240758 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -520.074603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.074603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.442359 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.591 local terms energy: -130.172139 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -485.288051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.288051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.349077 (E_RNA) where: Base-Base interactions energy: -367.488 where: short stacking energy: -135.024 Base-Backbone interact. energy: 0.272 local terms energy: -123.132674 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -487.576032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.576032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.643641 (E_RNA) where: Base-Base interactions energy: -362.762 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.264 local terms energy: -125.617613 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -615.670049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.670049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.888376 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.001 local terms energy: -168.640818 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -608.356538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.356538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.456848 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.002 local terms energy: -166.836813 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -597.435713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754107 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.003 local terms energy: -164.460840 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -594.182772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.182772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.596439 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.000 local terms energy: -158.545038 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -586.019675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.019675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144409 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.001 local terms energy: -146.892597 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -581.020263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353794 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.000 local terms energy: -144.961783 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.124 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -576.522172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.522172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.770902 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.002 local terms energy: -155.001172 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -50.575 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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -538.540356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.996806 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.123 local terms energy: -147.554377 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -474.197161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.132667 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -131.908 Base-Backbone interact. energy: 0.110 local terms energy: -127.257085 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -521.611249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.611249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.951288 (E_RNA) where: Base-Base interactions energy: -388.294 where: short stacking energy: -140.107 Base-Backbone interact. energy: 1.335 local terms energy: -134.991800 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -41.503 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -614.771231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.771231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.070115 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.004 local terms energy: -175.308625 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -613.654871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.654871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.903597 (E_RNA) where: Base-Base interactions energy: -450.474 where: short stacking energy: -177.080 Base-Backbone interact. energy: -0.004 local terms energy: -163.425199 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.633 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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -600.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.407432 (E_RNA) where: Base-Base interactions energy: -449.695 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.002 local terms energy: -150.710407 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -583.665165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143915 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -152.004449 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.907 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -581.592771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658990 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.011 local terms energy: -147.316202 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.273 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -589.323032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532799 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.158 local terms energy: -153.985370 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.277 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: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -552.335427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.335427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.550303 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.124 local terms energy: -144.011852 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -569.290337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716215 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.008 local terms energy: -150.349898 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -516.076487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.076487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.349494 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -141.962 Base-Backbone interact. energy: 0.263 local terms energy: -136.808542 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.379 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -458.266448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.266448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.785348 (E_RNA) where: Base-Base interactions energy: -346.595 where: short stacking energy: -132.779 Base-Backbone interact. energy: 2.432 local terms energy: -116.688566 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -610.265684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.265684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.482266 (E_RNA) where: Base-Base interactions energy: -450.866 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.045 local terms energy: -159.571074 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.013 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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -610.101200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.101200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533112 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.002 local terms energy: -174.661410 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -585.044848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322039 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.002 local terms energy: -153.836903 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.277 (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: 147 Temperature: 1.050000 Total energy: -593.205382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.435002 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.042 local terms energy: -164.901687 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -586.069521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.196240 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -170.185 Base-Backbone interact. energy: 0.226 local terms energy: -145.562138 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -586.258307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.258307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593010 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.001 local terms energy: -158.333897 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -541.450219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867372 (E_RNA) where: Base-Base interactions energy: -406.675 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.662 local terms energy: -134.530844 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -45.053 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -565.841518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797749 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.205 local terms energy: -151.736591 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -523.462559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.462559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.125656 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -142.908 Base-Backbone interact. energy: 0.117 local terms energy: -142.701994 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -486.824372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.824372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.631497 (E_RNA) where: Base-Base interactions energy: -363.436 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.334 local terms energy: -124.093805 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -609.675475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.675475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.974256 (E_RNA) where: Base-Base interactions energy: -449.817 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.000 local terms energy: -160.156493 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -602.697364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.697364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871949 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.003 local terms energy: -165.150425 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.345 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: 148 Temperature: 1.000000 Total energy: -593.520951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815082 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.000 local terms energy: -165.058904 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -593.744066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.744066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214215 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.001 local terms energy: -156.986983 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -585.421858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696702 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.001 local terms energy: -154.946380 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -575.541522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693560 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.002 local terms energy: -142.979008 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.537 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: 148 Temperature: 1.200000 Total energy: -570.300442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464895 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.002 local terms energy: -139.003310 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.810 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -544.457102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.457102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.006993 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -157.236 Base-Backbone interact. energy: 1.342 local terms energy: -136.763279 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -50.672 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: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -491.482903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.482903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.810090 (E_RNA) where: Base-Base interactions energy: -368.275 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.406 local terms energy: -128.658937 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -492.959997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.959997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.601560 (E_RNA) where: Base-Base interactions energy: -370.496 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.718 local terms energy: -123.387996 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -607.970653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.970653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.272905 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.000 local terms energy: -172.575630 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -603.250717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.576345 (E_RNA) where: Base-Base interactions energy: -440.485 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.004 local terms energy: -163.087546 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -604.023517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.023517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351845 (E_RNA) where: Base-Base interactions energy: -444.326 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.002 local terms energy: -160.024068 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.034 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -588.608216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.608216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736736 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.000 local terms energy: -153.690178 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -589.714134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.935790 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.001 local terms energy: -159.808996 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -579.454268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617795 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.037 local terms energy: -150.066743 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -574.887682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.887682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958334 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.043 local terms energy: -149.866035 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -49.050 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -556.940979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.940979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227843 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.003 local terms energy: -147.931034 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -469.478570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.478570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.431293 (E_RNA) where: Base-Base interactions energy: -348.432 where: short stacking energy: -126.867 Base-Backbone interact. energy: 0.941 local terms energy: -124.939704 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -489.637366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.637366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.093364 (E_RNA) where: Base-Base interactions energy: -373.130 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.264 local terms energy: -117.699231 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -611.017671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109621 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.000 local terms energy: -168.615025 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -50.899 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -598.966738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.058027 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.005 local terms energy: -161.409471 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -47.991 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -600.986857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.986857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.274446 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.000 local terms energy: -167.015849 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.736 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -596.136269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.136269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309423 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.001 local terms energy: -158.392034 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -597.437804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668548 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.000 local terms energy: -157.516328 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -593.399327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107603 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.000 local terms energy: -162.349964 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.911 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: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -572.580963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710502 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -163.318 Base-Backbone interact. energy: 1.409 local terms energy: -153.558730 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -577.028070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.028070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401036 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.043 local terms energy: -143.313346 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.682 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -527.578190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.668690 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -150.318 Base-Backbone interact. energy: 1.044 local terms energy: -133.810088 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -41.061 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -460.407017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.407017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.448206 (E_RNA) where: Base-Base interactions energy: -344.074 where: short stacking energy: -129.639 Base-Backbone interact. energy: -1.010 local terms energy: -121.457093 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -612.426651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.426651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.568727 (E_RNA) where: Base-Base interactions energy: -447.153 where: short stacking energy: -177.312 Base-Backbone interact. energy: -0.005 local terms energy: -165.409991 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -52.353 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: 151 Temperature: 0.950000 Total energy: -604.929019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.929019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108315 (E_RNA) where: Base-Base interactions energy: -446.092 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.000 local terms energy: -159.015963 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.675 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -598.966876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.216055 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.000 local terms energy: -162.461553 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -585.173714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.435735 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.001 local terms energy: -154.217053 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.585 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: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -584.491038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832198 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.001 local terms energy: -155.589878 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.995 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -584.559385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.902177 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.002 local terms energy: -152.133569 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -574.181933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.181933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600164 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.165 local terms energy: -160.328627 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.756 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: 151 Temperature: 1.250000 Total energy: -562.482632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821773 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.001 local terms energy: -139.737227 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -530.494280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.494280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111310 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.144 local terms energy: -133.963167 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -475.462001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.462001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427643 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -136.717 Base-Backbone interact. energy: 0.370 local terms energy: -111.888446 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.806186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.806186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.019114 (E_RNA) where: Base-Base interactions energy: -441.086 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.001 local terms energy: -170.932296 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -591.031898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287599 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.003 local terms energy: -162.840779 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.545 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: 152 Temperature: 1.000000 Total energy: -603.765152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.975053 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.001 local terms energy: -162.557392 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -52.083 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: 152 Temperature: 1.050000 Total energy: -583.137124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.137124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.501346 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.011 local terms energy: -158.257006 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -574.704723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980209 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.004 local terms energy: -160.268994 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.742 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -573.557760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.077050 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.002 local terms energy: -153.708420 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -567.363338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.905556 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.005 local terms energy: -151.568103 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -578.043279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.043279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505837 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -161.512 Base-Backbone interact. energy: 0.465 local terms energy: -154.796927 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -47.105 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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -482.266868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659184 (E_RNA) where: Base-Base interactions energy: -365.281 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.500 local terms energy: -117.877659 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -512.830780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.830780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.056051 (E_RNA) where: Base-Base interactions energy: -385.726 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.248 local terms energy: -127.082868 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -41.205 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: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -610.206414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.512270 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.000 local terms energy: -164.241167 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -48.556 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: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -607.263498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.263498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369761 (E_RNA) where: Base-Base interactions energy: -441.145 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.001 local terms energy: -166.223810 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.817 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -604.294764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.356264 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.001 local terms energy: -169.318205 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -584.122433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.437004 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.005 local terms energy: -155.008912 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -582.059888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.059888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.266260 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.001 local terms energy: -151.182865 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -568.829697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085322 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.149 local terms energy: -142.286039 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -565.029142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.029142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.237297 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.016 local terms energy: -139.522960 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -50.302 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -562.860410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.050696 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.005 local terms energy: -146.125177 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.707 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -462.402936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.402936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.178623 (E_RNA) where: Base-Base interactions energy: -347.332 where: short stacking energy: -123.338 Base-Backbone interact. energy: -1.071 local terms energy: -117.776020 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -31.274 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: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -511.648346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.648346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.855589 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.336 local terms energy: -132.889923 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -41.119 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -610.188193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.188193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.342740 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -175.217 Base-Backbone interact. energy: -0.001 local terms energy: -165.823869 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.892 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -600.276910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.276910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411544 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.006 local terms energy: -161.053001 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -593.157870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554767 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.000 local terms energy: -161.502829 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -48.824 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -585.536507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648775 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.002 local terms energy: -150.793512 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.326 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -572.840753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.840753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.004008 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.002 local terms energy: -146.876088 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.269 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -586.645145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.645145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.854650 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.076 local terms energy: -159.643760 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -50.419 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -577.754954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048287 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.005 local terms energy: -154.089864 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.717 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -571.587915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.294369 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.001 local terms energy: -147.422330 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -506.110767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.110767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.764646 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.205 local terms energy: -121.803156 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -452.929921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.929921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.449405 (E_RNA) where: Base-Base interactions energy: -337.346 where: short stacking energy: -124.480 Base-Backbone interact. energy: -0.364 local terms energy: -120.739512 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -33.573 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: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -611.398167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.398167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.496453 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.006 local terms energy: -172.498720 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -588.212196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258329 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.009 local terms energy: -158.298551 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -51.519 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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -589.165401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.622624 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.001 local terms energy: -157.504574 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -51.224 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -583.271184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.271184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.509478 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.009 local terms energy: -157.999311 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -587.162225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303778 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -170.082 Base-Backbone interact. energy: 0.191 local terms energy: -148.739624 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -579.789563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242817 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.005 local terms energy: -157.976010 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.866 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -562.351284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.351284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020825 (E_RNA) where: Base-Base interactions energy: -420.205 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.001 local terms energy: -142.815051 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -45.660 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: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -563.392107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.392107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789558 (E_RNA) where: Base-Base interactions energy: -420.272 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.002 local terms energy: -143.514960 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -50.557 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -514.886456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.202516 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.242 local terms energy: -131.259245 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -36.675 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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -434.060706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.060706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.406937 (E_RNA) where: Base-Base interactions energy: -318.002 where: short stacking energy: -114.071 Base-Backbone interact. energy: -0.432 local terms energy: -119.972809 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -611.073174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.073174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.182530 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.000 local terms energy: -169.776383 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -51.281 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -595.098565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173587 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.007 local terms energy: -158.662793 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -593.713665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374576 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.001 local terms energy: -170.299993 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -586.624321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.773051 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.002 local terms energy: -147.326610 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.122 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -586.268551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898682 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.173 local terms energy: -154.484135 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -589.910921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241946 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -157.632221 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -573.798890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164207 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.004 local terms energy: -151.352868 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -545.997371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.997371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.432648 (E_RNA) where: Base-Base interactions energy: -407.928 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.003 local terms energy: -138.501568 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -521.069963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.069963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.450879 (E_RNA) where: Base-Base interactions energy: -381.393 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.163 local terms energy: -139.895619 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -429.302316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.302316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.208504 (E_RNA) where: Base-Base interactions energy: -321.604 where: short stacking energy: -112.300 Base-Backbone interact. energy: 3.641 local terms energy: -116.244974 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.612389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734263 (E_RNA) where: Base-Base interactions energy: -444.616 where: short stacking energy: -175.258 Base-Backbone interact. energy: -0.001 local terms energy: -165.117577 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -50.019 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -594.036182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.095398 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.291 local terms energy: -163.655317 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -588.521679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.935246 (E_RNA) where: Base-Base interactions energy: -439.371 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.043 local terms energy: -149.520714 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -592.297145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461666 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.001 local terms energy: -164.766053 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.680 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: 157 Temperature: 1.100000 Total energy: -580.101531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564608 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.763 local terms energy: -159.507314 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -578.743404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.981216 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.002 local terms energy: -152.213975 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -574.803381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.355056 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.002 local terms energy: -151.279727 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -48.163 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: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -518.499543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.499543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405766 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.076 local terms energy: -130.497398 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -554.342151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983660 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.003 local terms energy: -138.995284 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -429.903174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.903174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.467451 (E_RNA) where: Base-Base interactions energy: -325.512 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.488 local terms energy: -107.944896 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -605.531407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.531407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.877795 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.000 local terms energy: -165.789226 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -51.533 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: 158 Temperature: 0.950000 Total energy: -603.489297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.489297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742341 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.002 local terms energy: -163.272902 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -604.504257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.687744 (E_RNA) where: Base-Base interactions energy: -440.760 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.000 local terms energy: -163.927020 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -586.791772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001573 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.305 local terms energy: -153.938628 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -587.209958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481681 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.002 local terms energy: -159.293484 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.711 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -575.262425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.262425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578026 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.204 local terms energy: -154.719929 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -579.842992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990665 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.002 local terms energy: -152.121965 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -52.718 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: 158 Temperature: 1.250000 Total energy: -510.083001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.544787 (E_RNA) where: Base-Base interactions energy: -372.121 where: short stacking energy: -140.828 Base-Backbone interact. energy: 0.951 local terms energy: -141.374534 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -543.314887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.314887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.346758 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.315 local terms energy: -133.441710 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -398.026351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.026351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.813203 (E_RNA) where: Base-Base interactions energy: -292.958 where: short stacking energy: -114.541 Base-Backbone interact. energy: -0.305 local terms energy: -113.208774 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -610.887807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.887807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.073704 (E_RNA) where: Base-Base interactions energy: -448.132 where: short stacking energy: -177.919 Base-Backbone interact. energy: -0.008 local terms energy: -162.933288 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -599.470782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663136 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.002 local terms energy: -161.057449 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -595.846689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.846689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216570 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.000 local terms energy: -156.253214 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -586.419308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.419308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.814174 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.002 local terms energy: -147.819688 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -586.563174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.563174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664220 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.031 local terms energy: -158.458323 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -48.674 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -579.514829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566777 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.173 local terms energy: -157.063266 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.870 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -575.749187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.238540 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.010 local terms energy: -153.276546 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -557.362256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.362256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.228121 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.616 local terms energy: -145.588002 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -486.916897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.916897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.275081 (E_RNA) where: Base-Base interactions energy: -365.361 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.258 local terms energy: -124.655788 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -400.384045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.384045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.029563 (E_RNA) where: Base-Base interactions energy: -297.092 where: short stacking energy: -109.084 Base-Backbone interact. energy: -1.364 local terms energy: -111.959314 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -610.374818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.374818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.384325 (E_RNA) where: Base-Base interactions energy: -445.687 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.000 local terms energy: -164.696342 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -599.768773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097264 (E_RNA) where: Base-Base interactions energy: -434.551 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.241 local terms energy: -165.305514 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -603.662851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.662851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.162067 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.291 local terms energy: -169.544943 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.418 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -600.028810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188827 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.000 local terms energy: -158.585498 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.397 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -586.250742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412954 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.001 local terms energy: -149.098987 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -577.482027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088289 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.002 local terms energy: -162.016438 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.492 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: 160 Temperature: 1.200000 Total energy: -587.547334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645279 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.005 local terms energy: -161.359087 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -559.012922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.012922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622817 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.581 local terms energy: -141.741262 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.817 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -472.250452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.250452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.656152 (E_RNA) where: Base-Base interactions energy: -350.319 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.609 local terms energy: -126.728157 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 5.406 (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: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -398.455269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.455269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.292144 (E_RNA) where: Base-Base interactions energy: -277.298 where: short stacking energy: -105.757 Base-Backbone interact. energy: -1.105 local terms energy: -131.888362 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 11.837 (S_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: 161 Temperature: 0.900000 Total energy: -610.788255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.788255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.137782 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.002 local terms energy: -170.164145 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -606.609604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829599 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.001 local terms energy: -174.250438 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -603.668791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.668791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852741 (E_RNA) where: Base-Base interactions energy: -440.739 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.005 local terms energy: -163.108917 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -588.167004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207545 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.002 local terms energy: -161.873609 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.961 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -582.948724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026363 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.006 local terms energy: -158.494306 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -51.052 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -602.756721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.021434 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -169.086 Base-Backbone interact. energy: 0.262 local terms energy: -165.985431 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -51.726 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -564.714202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.021436 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.043 local terms energy: -144.495623 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -569.975394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.975394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506174 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.007 local terms energy: -150.243357 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.304 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -524.989534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.989534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866334 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.045 local terms energy: -144.443101 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -392.774083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.035214 (E_RNA) where: Base-Base interactions energy: -300.272 where: short stacking energy: -107.725 Base-Backbone interact. energy: 1.808 local terms energy: -105.570927 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -613.667956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.667956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.767821 (E_RNA) where: Base-Base interactions energy: -447.707 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.001 local terms energy: -166.059722 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -596.301623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.740898 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.896789 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -602.562590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.772560 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.003 local terms energy: -167.415424 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.975 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: 162 Temperature: 1.050000 Total energy: -593.739086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044695 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.000 local terms energy: -159.795321 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.051 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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -601.632543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.632543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978510 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.001 local terms energy: -161.979179 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -572.751896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.093075 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.002 local terms energy: -149.668668 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -570.125554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.397709 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.004 local terms energy: -151.895687 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -564.402176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773587 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.000 local terms energy: -152.119543 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -47.006 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -532.198244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.198244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.291180 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.171 local terms energy: -132.146208 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -45.088 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -411.158293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.158293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.913936 (E_RNA) where: Base-Base interactions energy: -309.063 where: short stacking energy: -120.110 Base-Backbone interact. energy: 3.067 local terms energy: -108.918220 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -612.073340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.073340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.230394 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.002 local terms energy: -170.813276 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -51.899 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: 163 Temperature: 0.950000 Total energy: -606.280122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.280122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.460278 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.003 local terms energy: -169.824019 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.653 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -603.199882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350921 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.000 local terms energy: -160.365663 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.980 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -606.048357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.048357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.145516 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.001 local terms energy: -161.910455 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -586.401121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.818165 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.023 local terms energy: -161.670885 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -574.521584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794791 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.017 local terms energy: -147.057543 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -52.362 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -567.258831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899419 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -158.718 Base-Backbone interact. energy: 0.282 local terms energy: -152.844066 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -51.106 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -565.150742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.150742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.338571 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.001 local terms energy: -144.269249 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.511 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -554.334978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.334978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.625555 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.006 local terms energy: -143.646298 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.124 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -419.866116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.866116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.603490 (E_RNA) where: Base-Base interactions energy: -317.487 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.794 local terms energy: -111.322176 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -610.294878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.294878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639818 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.000 local terms energy: -172.580374 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -608.254390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.254390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.471783 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -177.184 Base-Backbone interact. energy: -0.003 local terms energy: -163.704698 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -48.924 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -595.475527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.661025 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.042 local terms energy: -158.493161 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -587.885487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387499 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.197360 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -47.707 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: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -582.754076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194608 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.004 local terms energy: -154.864445 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -51.289 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -568.922809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.922809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243773 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.165 local terms energy: -140.295343 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -566.885740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.885740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.597391 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.045 local terms energy: -138.107056 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -551.833336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.833336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.093193 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -157.141 Base-Backbone interact. energy: 0.488 local terms energy: -133.718988 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.553 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: 164 Temperature: 1.300000 Total energy: -564.793156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247331 (E_RNA) where: Base-Base interactions energy: -411.224 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.855 local terms energy: -153.168872 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.247 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -418.649388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.649388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.411727 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -112.144 Base-Backbone interact. energy: 0.282 local terms energy: -112.546394 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -29.600 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: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -614.544889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.544889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.821581 (E_RNA) where: Base-Base interactions energy: -449.341 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.003 local terms energy: -165.476842 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.004760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.004760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.266431 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.000 local terms energy: -158.970229 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -590.514171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572792 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.000 local terms energy: -154.634267 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -588.008441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.317747 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.001 local terms energy: -153.106221 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -586.467256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717172 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.002 local terms energy: -154.059068 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.585 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -581.565338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873868 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -175.202 Base-Backbone interact. energy: -0.001 local terms energy: -139.914051 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -564.988625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315811 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.013 local terms energy: -148.912258 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -563.875938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.875938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.589828 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.618 local terms energy: -151.661154 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -571.238599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.238599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570976 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.003 local terms energy: -151.401578 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.455 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -399.857170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.857170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.469183 (E_RNA) where: Base-Base interactions energy: -302.315 where: short stacking energy: -110.684 Base-Backbone interact. energy: 4.693 local terms energy: -109.847745 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 7.612 (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: 166 Temperature: 0.900000 Total energy: -614.031770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.031770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.344799 (E_RNA) where: Base-Base interactions energy: -451.356 where: short stacking energy: -175.257 Base-Backbone interact. energy: -0.002 local terms energy: -162.986449 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -52.543 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.805237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971956 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.042 local terms energy: -162.539831 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -606.095833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283461 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.211 local terms energy: -166.950172 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -587.596338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.596338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883551 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.123 local terms energy: -158.713033 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -582.821425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.821425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.951113 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.001 local terms energy: -153.064596 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -570.454500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.454500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510905 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.010 local terms energy: -153.956672 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -564.562422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714373 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.004 local terms energy: -150.188736 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.860 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -554.111874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.398196 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.001 local terms energy: -140.279648 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -561.523841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953424 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.005 local terms energy: -144.255584 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -397.244411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.244411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.595241 (E_RNA) where: Base-Base interactions energy: -292.227 where: short stacking energy: -101.287 Base-Backbone interact. energy: -0.428 local terms energy: -109.940413 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -604.721178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794467 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.001 local terms energy: -164.667627 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.396 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: 167 Temperature: 0.950000 Total energy: -602.139160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537220 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.002 local terms energy: -159.787129 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.842 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: 167 Temperature: 1.000000 Total energy: -600.662846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.662846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.747582 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.000 local terms energy: -157.249930 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.272 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -585.131338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.321656 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.006 local terms energy: -160.647873 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -49.351 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -588.840648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.840648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921005 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.006 local terms energy: -148.562514 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -580.915090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.915090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986502 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.239 local terms energy: -146.668667 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.805 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -571.866483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351669 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.004 local terms energy: -149.819923 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -562.586418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.586418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680910 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.001 local terms energy: -141.812741 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.681 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: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -554.819707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.819707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192803 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.002 local terms energy: -134.937407 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -399.485108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.485108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.581818 (E_RNA) where: Base-Base interactions energy: -306.037 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.925 local terms energy: -99.803926 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -605.042153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.042153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.188964 (E_RNA) where: Base-Base interactions energy: -449.152 where: short stacking energy: -175.759 Base-Backbone interact. energy: -0.042 local terms energy: -155.995247 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -608.738336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.738336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.882618 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.001 local terms energy: -168.635856 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.371859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.371859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544358 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.000 local terms energy: -159.725358 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -590.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142485 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.003 local terms energy: -158.457003 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -584.585654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043808 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.003 local terms energy: -152.101600 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.698 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -582.749057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116069 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.001 local terms energy: -151.761612 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.872 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -556.755401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.755401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.162862 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.005 local terms energy: -137.393894 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -555.046260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584226 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.004 local terms energy: -146.262839 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.828 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -546.800332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.800332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.504280 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.002 local terms energy: -135.973684 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -411.846209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.846209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.739193 (E_RNA) where: Base-Base interactions energy: -306.874 where: short stacking energy: -107.868 Base-Backbone interact. energy: 9.490 local terms energy: -119.354657 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 4.893 (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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -605.560478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.733271 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.001 local terms energy: -163.101811 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -604.909677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.909677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.168573 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.001 local terms energy: -167.133218 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -52.974 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: 169 Temperature: 1.000000 Total energy: -592.995632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.995632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195038 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.001 local terms energy: -156.892219 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -592.093501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464386 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.000 local terms energy: -164.482696 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -584.788440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804057 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.005 local terms energy: -153.717707 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -575.648422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720767 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.314 local terms energy: -148.261044 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -565.587953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988707 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.581 local terms energy: -134.185248 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -46.828 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -561.056969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.056969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521370 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.006 local terms energy: -141.189034 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.225 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -569.028713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.364314 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.125 local terms energy: -144.221594 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.371 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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -405.487885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.487885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.981688 (E_RNA) where: Base-Base interactions energy: -291.274 where: short stacking energy: -111.982 Base-Backbone interact. energy: -1.609 local terms energy: -117.597534 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -608.670810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.670810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.738129 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.003 local terms energy: -167.673480 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -606.130602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.130602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.481053 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.002 local terms energy: -161.239365 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.409 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -595.142447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.316918 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.331 local terms energy: -160.688774 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.540 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: 170 Temperature: 1.050000 Total energy: -589.374380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583634 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.238 local terms energy: -162.218395 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -47.905 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: 170 Temperature: 1.100000 Total energy: -588.799097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.799097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.132398 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.005 local terms energy: -157.933119 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -581.318761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482328 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.618 local terms energy: -151.370501 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -573.549777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955164 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.123 local terms energy: -159.142131 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.335 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -558.722354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663062 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.213 local terms energy: -147.458911 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -550.969524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.969524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212087 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.491 local terms energy: -148.910908 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -412.232750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.232750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.511598 (E_RNA) where: Base-Base interactions energy: -300.844 where: short stacking energy: -108.067 Base-Backbone interact. energy: -0.959 local terms energy: -116.708652 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -611.751704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.751704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.935930 (E_RNA) where: Base-Base interactions energy: -446.984 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.160 local terms energy: -164.792388 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -605.246666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.246666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494610 (E_RNA) where: Base-Base interactions energy: -446.230 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.059 local terms energy: -159.205617 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -606.598002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.920365 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.012 local terms energy: -165.236658 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -51.420 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: 171 Temperature: 1.050000 Total energy: -587.188643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.396030 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.001 local terms energy: -161.602317 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.510 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -567.770881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.770881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.943719 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.575 local terms energy: -141.352726 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.182328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.182328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346462 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.001 local terms energy: -146.626623 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -579.499764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658119 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.008 local terms energy: -153.982921 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -49.559 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: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -555.349021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839965 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.081 local terms energy: -138.515990 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -47.406 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: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -558.731209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.731209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.070681 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.003 local terms energy: -144.233544 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -49.225 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -421.670077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.670077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.661007 (E_RNA) where: Base-Base interactions energy: -318.886 where: short stacking energy: -115.860 Base-Backbone interact. energy: 2.177 local terms energy: -107.416927 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -611.445345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.445345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.627232 (E_RNA) where: Base-Base interactions energy: -444.692 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.000 local terms energy: -166.934517 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -48.077 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -603.811306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.814870 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.332 local terms energy: -165.092983 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -597.537054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.207792 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.003 local terms energy: -162.053094 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.939 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -604.925717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.925717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.267554 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.000 local terms energy: -167.501208 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -582.289793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574671 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.000 local terms energy: -150.065813 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -51.688 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -576.281503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.281503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483129 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.001 local terms energy: -149.471215 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -49.013 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -568.732312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.732312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885870 (E_RNA) where: Base-Base interactions energy: -414.039 where: short stacking energy: -157.206 Base-Backbone interact. energy: 0.036 local terms energy: -154.882669 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.136 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -563.142969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.142969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217417 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.212 local terms energy: -154.496043 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -47.773 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: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -535.776078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.776078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.988352 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.003 local terms energy: -133.830325 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -423.815120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.815120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.804524 (E_RNA) where: Base-Base interactions energy: -306.447 where: short stacking energy: -121.594 Base-Backbone interact. energy: -0.872 local terms energy: -122.484893 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -612.943936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.943936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.039917 (E_RNA) where: Base-Base interactions energy: -445.887 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.001 local terms energy: -167.152140 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -610.691071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.691071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155056 (E_RNA) where: Base-Base interactions energy: -447.767 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.001 local terms energy: -163.387003 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -584.728504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175577 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.022 local terms energy: -161.146958 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -588.369056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731972 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.001 local terms energy: -161.677652 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -600.991012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.991012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301197 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.057 local terms energy: -162.731508 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -577.913249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.913249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301326 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.006 local terms energy: -155.287526 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -576.189091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842246 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.411 local terms energy: -152.910490 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.515 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: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -548.883407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.292034 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.229 local terms energy: -155.558260 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.199 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -555.682348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.682348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898917 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.001 local terms energy: -140.669674 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -432.248505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.248505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.198808 (E_RNA) where: Base-Base interactions energy: -344.935 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.498 local terms energy: -88.766302 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -26.086 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -609.802852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.802852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.882395 (E_RNA) where: Base-Base interactions energy: -452.331 where: short stacking energy: -176.434 Base-Backbone interact. energy: -0.001 local terms energy: -157.633741 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -600.806456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162914 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.001 local terms energy: -161.283158 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.906 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -592.205888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557787 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.000 local terms energy: -155.521588 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.513 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -585.820801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919783 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.001 local terms energy: -157.805036 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -582.015246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.015246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400615 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.124 local terms energy: -159.045149 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -574.213991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.213991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412998 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.097 local terms energy: -155.156273 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -48.132 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: 174 Temperature: 1.200000 Total energy: -579.884388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.129205 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.002 local terms energy: -159.878717 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -564.989503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413818 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.002 local terms energy: -137.565247 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -557.051135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.051135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374293 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.001 local terms energy: -147.900368 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -424.505605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.505605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.396589 (E_RNA) where: Base-Base interactions energy: -316.141 where: short stacking energy: -116.286 Base-Backbone interact. energy: 1.774 local terms energy: -116.029563 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -609.082384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167388 (E_RNA) where: Base-Base interactions energy: -451.433 where: short stacking energy: -176.099 Base-Backbone interact. energy: -0.001 local terms energy: -158.324768 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -599.573030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.573030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747122 (E_RNA) where: Base-Base interactions energy: -441.795 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.001 local terms energy: -157.951422 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -594.657153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.657153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101877 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.299 local terms energy: -163.189027 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.925 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: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.143573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695059 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.001 local terms energy: -162.787239 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -576.924759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.924759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280217 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.000 local terms energy: -157.449977 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -582.687026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.334711 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.280 local terms energy: -153.608495 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -563.170752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.170752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706102 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.014 local terms energy: -139.086801 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -570.094526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.094526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716872 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.004 local terms energy: -143.661220 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.255 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: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -562.466571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.466571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.959965 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.002 local terms energy: -148.098665 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.067 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -394.228171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.228171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.928488 (E_RNA) where: Base-Base interactions energy: -286.280 where: short stacking energy: -117.278 Base-Backbone interact. energy: 0.682 local terms energy: -119.330166 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 10.700 (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: 176 Temperature: 0.900000 Total energy: -613.389780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.389780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.478919 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.280 local terms energy: -165.549008 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -51.138 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: 176 Temperature: 0.950000 Total energy: -615.975141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.975141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.520720 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -177.106 Base-Backbone interact. energy: -0.238 local terms energy: -172.043138 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -52.129 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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -598.875062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.875062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089475 (E_RNA) where: Base-Base interactions energy: -440.055 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.002 local terms energy: -159.032361 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -52.246 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: 176 Temperature: 1.050000 Total energy: -590.888537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.888537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.010332 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.007 local terms energy: -159.303479 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.598 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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -586.388658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968639 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.014 local terms energy: -164.496101 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -581.427204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.427204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.503437 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.002 local terms energy: -156.950404 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.649 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -570.736477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677287 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.020 local terms energy: -156.403377 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -575.535186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.889252 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.008 local terms energy: -154.182426 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.267 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: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -558.321337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.321337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.588773 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.003 local terms energy: -142.369821 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -47.515 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -395.979524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.979524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.989540 (E_RNA) where: Base-Base interactions energy: -297.222 where: short stacking energy: -111.679 Base-Backbone interact. energy: 0.897 local terms energy: -112.664320 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 13.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -609.190287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.190287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.378090 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.000 local terms energy: -163.573279 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -606.686463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.686463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.040368 (E_RNA) where: Base-Base interactions energy: -441.130 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.122 local terms energy: -165.788459 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -52.035 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -600.293985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515829 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.001 local terms energy: -160.846726 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -599.021759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.021759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102021 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.003 local terms energy: -158.850434 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -51.728 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: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -593.985496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.163444 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.402 local terms energy: -158.794989 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -48.710 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -573.348038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.348038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493033 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.004 local terms energy: -146.184733 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -572.159179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.159179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.502747 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.651 local terms energy: -145.858833 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -49.353 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: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -558.131064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.131064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730143 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.007 local terms energy: -147.412075 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -50.114 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -554.357591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.357591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467207 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.002 local terms energy: -126.409650 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.993 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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -437.065101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.065101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.461440 (E_RNA) where: Base-Base interactions energy: -318.894 where: short stacking energy: -117.999 Base-Backbone interact. energy: 2.423 local terms energy: -123.989873 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -606.266687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332767 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.002 local terms energy: -167.459954 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -610.226704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.226704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.261728 (E_RNA) where: Base-Base interactions energy: -445.304 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.042 local terms energy: -164.932180 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -601.192150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503048 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.065 local terms energy: -156.317942 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -596.060047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316934 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.048 local terms energy: -161.153039 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -581.633708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.858066 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.009 local terms energy: -156.315656 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -47.768 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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -575.097971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.097971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633239 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.007 local terms energy: -153.338747 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.780 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: 178 Temperature: 1.200000 Total energy: -569.149748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370330 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.003 local terms energy: -147.173087 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.950 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -562.003076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.487144 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.003 local terms energy: -153.225672 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.350 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: 178 Temperature: 1.300000 Total energy: -547.794753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.794753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.986810 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.001 local terms energy: -136.384060 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -44.374 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -462.064326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.064326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.763302 (E_RNA) where: Base-Base interactions energy: -344.318 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.691 local terms energy: -118.754625 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -602.335252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687726 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.083 local terms energy: -161.026087 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -48.676 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.150672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.150672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267726 (E_RNA) where: Base-Base interactions energy: -446.570 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.000 local terms energy: -160.697244 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -604.004259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128067 (E_RNA) where: Base-Base interactions energy: -447.744 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.001 local terms energy: -156.383238 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -593.208680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.208680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452219 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.003 local terms energy: -162.463969 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -585.108380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288762 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.002 local terms energy: -158.620909 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -576.114791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550437 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.002 local terms energy: -157.737092 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -569.162284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.162284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.541821 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.026 local terms energy: -148.940529 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -46.896 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -561.920626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.920626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308387 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.008 local terms energy: -145.034154 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -45.653 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: 179 Temperature: 1.300000 Total energy: -541.607740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.607740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.218532 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.002 local terms energy: -145.480560 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -493.893408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.893408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.258212 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.619 local terms energy: -120.714925 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -39.938 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: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -610.249504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.249504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.551140 (E_RNA) where: Base-Base interactions energy: -443.031 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.002 local terms energy: -167.517841 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -51.244 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.414855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.731549 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -176.964 Base-Backbone interact. energy: -0.001 local terms energy: -154.595227 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -596.750178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.083922 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.001 local terms energy: -165.942426 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -49.680 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -586.160566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.398779 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.001 local terms energy: -147.727043 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -582.376917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752650 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.001 local terms energy: -155.407822 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.046 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: 180 Temperature: 1.150000 Total energy: -584.054622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288756 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.002 local terms energy: -157.689786 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -51.636 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -576.655992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.655992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784308 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.013 local terms energy: -150.037481 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -570.541132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066249 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.002 local terms energy: -159.233437 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -478.534832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.534832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.700680 (E_RNA) where: Base-Base interactions energy: -365.791 where: short stacking energy: -134.297 Base-Backbone interact. energy: 0.453 local terms energy: -114.361911 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -546.660942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.660942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.115364 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.005 local terms energy: -138.530096 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -614.919144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.919144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.019967 (E_RNA) where: Base-Base interactions energy: -444.030 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.006 local terms energy: -170.984518 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.002 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: 181 Temperature: 0.950000 Total energy: -606.272148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.272148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580076 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.001 local terms energy: -166.655761 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -597.415551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.415551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831417 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.331 local terms energy: -157.912224 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.293 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -588.362035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499482 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.000 local terms energy: -151.537308 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.689 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -580.398843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637057 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.035 local terms energy: -148.230286 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -583.949420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230866 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.000 local terms energy: -162.260242 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -570.036219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324124 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.021 local terms energy: -151.379024 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -567.961073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.961073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.393928 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.001 local terms energy: -146.603538 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -47.513 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -503.768789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.701893 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -136.265 Base-Backbone interact. energy: 0.366 local terms energy: -131.966353 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 1.933 (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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -546.287715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.287715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556502 (E_RNA) where: Base-Base interactions energy: -415.682 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.003 local terms energy: -130.872291 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -50.117 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -611.035553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.035553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.340338 (E_RNA) where: Base-Base interactions energy: -451.000 where: short stacking energy: -173.913 Base-Backbone interact. energy: 0.028 local terms energy: -160.368567 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -602.738871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.738871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.156762 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.003 local terms energy: -163.034758 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -590.521021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688396 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.124 local terms energy: -151.316933 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -49.099 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -591.943574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217525 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -163.911093 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -588.933912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048924 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.002 local terms energy: -154.621995 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -50.437 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -581.350842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928758 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.002 local terms energy: -158.501667 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -573.008677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.008677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487621 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.042 local terms energy: -152.590145 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -549.372079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.372079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.889097 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.002 local terms energy: -130.860200 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -48.167 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -553.373456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954467 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.012 local terms energy: -147.068449 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -493.238693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.238693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.224991 (E_RNA) where: Base-Base interactions energy: -367.528 where: short stacking energy: -137.485 Base-Backbone interact. energy: -0.657 local terms energy: -127.040235 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -609.371175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.371175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571482 (E_RNA) where: Base-Base interactions energy: -443.945 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.291 local terms energy: -165.336017 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.871 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: 183 Temperature: 0.950000 Total energy: -605.450502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.605614 (E_RNA) where: Base-Base interactions energy: -446.064 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.001 local terms energy: -159.540509 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -599.934136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.934136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.227488 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.002 local terms energy: -161.402295 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -592.304577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.304577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569685 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.280 local terms energy: -151.357937 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -50.409 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -598.338554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.338554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417515 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.001 local terms energy: -158.047119 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -584.985812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.985812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128146 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.001 local terms energy: -159.419790 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -578.016750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238624 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.000 local terms energy: -152.544641 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -50.277 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: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -562.226875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.639022 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.293 local terms energy: -155.843014 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -47.277 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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -553.376726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.694136 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.004 local terms energy: -151.210382 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.351 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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -483.306560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.306560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.310778 (E_RNA) where: Base-Base interactions energy: -363.871 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.212 local terms energy: -123.227997 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -619.547465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.547465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.666564 (E_RNA) where: Base-Base interactions energy: -446.344 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.001 local terms energy: -173.320990 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -52.266 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -607.440647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549642 (E_RNA) where: Base-Base interactions energy: -446.398 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.001 local terms energy: -161.150328 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.118 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -600.306045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.306045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679389 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.000 local terms energy: -167.751066 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.623 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -597.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302490 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.005 local terms energy: -162.744217 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -53.814 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -587.828196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.216393 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.165 local terms energy: -151.988620 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.563 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -577.507365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070143 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.017 local terms energy: -155.419937 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -564.454300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857595 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.045 local terms energy: -144.515193 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -577.453092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.453092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864931 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.042 local terms energy: -155.358984 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -50.812 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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -560.220609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.220609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712072 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.001 local terms energy: -137.739574 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -504.343332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.343332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.927860 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -136.233 Base-Backbone interact. energy: -1.390 local terms energy: -123.604736 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -608.686886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.869093 (E_RNA) where: Base-Base interactions energy: -447.806 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.000 local terms energy: -161.063095 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.437 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -612.735790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.735790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.212898 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.081 local terms energy: -169.868206 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -605.224661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.224661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.496122 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.000 local terms energy: -157.817608 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -593.959231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106230 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.002 local terms energy: -166.189843 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -584.873448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.873448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.962654 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.003 local terms energy: -152.368171 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -48.981 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -583.935121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.935121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337684 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.001 local terms energy: -154.919873 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.012 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -568.161032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384484 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.291 local terms energy: -140.041586 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -45.987 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: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -571.018563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.018563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255863 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -161.238 Base-Backbone interact. energy: 0.961 local terms energy: -150.641328 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.427 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -550.970100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.970100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215223 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.280 local terms energy: -143.612049 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -46.089 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: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -487.850116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.850116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.385137 (E_RNA) where: Base-Base interactions energy: -362.931 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.553 local terms energy: -125.901417 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -604.380771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.637636 (E_RNA) where: Base-Base interactions energy: -445.068 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.006 local terms energy: -159.563775 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -51.279 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -609.756164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.756164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.870958 (E_RNA) where: Base-Base interactions energy: -443.435 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.005 local terms energy: -166.431012 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.040 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: 186 Temperature: 1.000000 Total energy: -600.946831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223372 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.001 local terms energy: -160.778151 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.887 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -593.466175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.830222 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.008 local terms energy: -159.498209 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -592.483919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.483919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.622223 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.043 local terms energy: -156.254535 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -576.747557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052165 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.004 local terms energy: -144.080268 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -51.520 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -566.994676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.994676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172695 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.003 local terms energy: -143.676522 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -563.790294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.145045 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.007 local terms energy: -154.647237 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -572.046960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228944 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.005 local terms energy: -144.761258 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -480.349552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.349552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.673409 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.684 local terms energy: -123.076858 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -603.496446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.496446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.744882 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.334 local terms energy: -170.154911 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -53.364 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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -611.737162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.737162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.909114 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.280 local terms energy: -171.603351 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.508 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: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -595.653678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.653678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954918 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.001 local terms energy: -168.748086 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -591.415176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659982 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.002 local terms energy: -161.195015 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.582 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -585.853110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.853110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244311 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.035 local terms energy: -155.969447 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.049 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: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -580.867162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.867162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995410 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.001 local terms energy: -150.613232 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -567.301189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618395 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.001 local terms energy: -143.743539 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -566.108060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350982 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.002 local terms energy: -140.131424 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -570.574579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131682 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.000 local terms energy: -145.774282 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.758 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -482.243351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.243351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.218450 (E_RNA) where: Base-Base interactions energy: -357.132 where: short stacking energy: -128.646 Base-Backbone interact. energy: 0.640 local terms energy: -127.726073 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -617.469898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.469898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.964070 (E_RNA) where: Base-Base interactions energy: -449.066 where: short stacking energy: -176.382 Base-Backbone interact. energy: -0.001 local terms energy: -168.897717 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.726403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821869 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.001 local terms energy: -158.429230 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.681 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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -605.121799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.121799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444124 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.006 local terms energy: -164.282901 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.359 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -592.527514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961575 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.001 local terms energy: -166.326093 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -589.710761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.860206 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.042 local terms energy: -155.636265 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.714 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: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -587.062267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743802 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.486 local terms energy: -162.337329 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -47.829 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -581.837327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.327998 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.002 local terms energy: -157.430391 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -569.279257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515844 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.412 local terms energy: -152.152007 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -572.692692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.286578 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.001 local terms energy: -146.242004 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -465.599886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.599886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.188339 (E_RNA) where: Base-Base interactions energy: -352.552 where: short stacking energy: -135.664 Base-Backbone interact. energy: -0.498 local terms energy: -119.137976 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -613.038024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.038024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363406 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.001 local terms energy: -169.185791 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -604.893029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.893029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971265 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.002 local terms energy: -162.440862 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -598.560815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059408 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.044 local terms energy: -162.065780 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.784 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -595.397661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.397661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509912 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.001 local terms energy: -150.465641 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -597.497969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.187287 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.001 local terms energy: -160.138445 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -574.498373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.498373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605921 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.122 local terms energy: -148.178214 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -579.448013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933021 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.001 local terms energy: -149.099064 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -568.136917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.592285 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.001 local terms energy: -148.570970 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -556.881988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211437 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.020 local terms energy: -147.011350 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.372 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -478.570632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.570632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.620448 (E_RNA) where: Base-Base interactions energy: -359.262 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.317 local terms energy: -124.041086 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 5.050 (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: 190 Temperature: 0.900000 Total energy: -609.769351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.769351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.834363 (E_RNA) where: Base-Base interactions energy: -448.872 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.001 local terms energy: -160.961200 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -611.867652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.867652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.182853 (E_RNA) where: Base-Base interactions energy: -441.684 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.218 local terms energy: -170.280912 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -593.341296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.341296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852258 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.022 local terms energy: -162.840723 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.504 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -594.565239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946236 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.001 local terms energy: -161.043295 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.344 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -587.124223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221718 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.025 local terms energy: -151.719551 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -47.548 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -581.955032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.086752 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.042 local terms energy: -156.482030 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.077 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -561.936210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392611 (E_RNA) where: Base-Base interactions energy: -418.542 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.006 local terms energy: -143.844407 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -568.041047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.041047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705774 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.289 local terms energy: -145.633993 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -484.988863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.988863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.713912 (E_RNA) where: Base-Base interactions energy: -358.854 where: short stacking energy: -126.226 Base-Backbone interact. energy: -0.654 local terms energy: -126.205649 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -34.559 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: 190 Temperature: 1.350000 Total energy: -552.522878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.522878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.172735 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.001 local terms energy: -141.282034 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.888 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: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -613.454729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.454729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.851774 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.000 local terms energy: -166.252185 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -52.042 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -604.291122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.291122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417279 (E_RNA) where: Base-Base interactions energy: -437.732 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.002 local terms energy: -166.683380 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -49.965 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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -587.858178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.858178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064638 (E_RNA) where: Base-Base interactions energy: -443.126 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.003 local terms energy: -144.934968 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -592.985783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.229477 (E_RNA) where: Base-Base interactions energy: -443.462 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.001 local terms energy: -149.767375 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.711 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: 191 Temperature: 1.100000 Total energy: -584.749317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892072 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.000 local terms energy: -156.130678 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.686 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: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -573.050971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232494 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.003 local terms energy: -148.873472 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -571.651384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.651384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235102 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.003 local terms energy: -142.439461 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -564.579905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.996194 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.217 local terms energy: -149.239292 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -50.827 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -495.795944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.254937 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.233 local terms energy: -125.413418 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -533.249844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.249844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.617012 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.017 local terms energy: -132.989041 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -44.525 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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -606.407787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.407787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.459229 (E_RNA) where: Base-Base interactions energy: -450.663 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.001 local terms energy: -155.794876 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.323 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -605.587041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.587041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809144 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.293 local terms energy: -170.702827 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -50.237 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -602.139942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168672 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.001 local terms energy: -163.642872 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -583.879821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.126958 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.008 local terms energy: -157.822780 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -583.261084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.261084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.648544 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.003 local terms energy: -150.212223 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -576.490750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.490750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.804001 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.001 local terms energy: -154.379644 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.433 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -582.186271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.299866 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.239 local terms energy: -150.239846 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.422 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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -552.964921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.964921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.418831 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.012 local terms energy: -133.716987 where: bonds (distance) C4'-P energy: -5.985 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -49.729 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: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -549.349766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584066 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.024 local terms energy: -133.383815 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -46.439 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -482.567015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.567015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.661967 (E_RNA) where: Base-Base interactions energy: -366.406 where: short stacking energy: -147.679 Base-Backbone interact. energy: -1.151 local terms energy: -118.105544 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -616.440334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.440334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.719451 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.123 local terms energy: -170.259174 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -51.085 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -601.237487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492752 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.712244 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -602.030867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.030867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.339671 (E_RNA) where: Base-Base interactions energy: -441.455 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.002 local terms energy: -160.883174 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.281 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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -589.123033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333243 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.000 local terms energy: -160.603636 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -588.492863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.597484 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -167.182 Base-Backbone interact. energy: 0.008 local terms energy: -160.513917 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -49.722 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -581.172199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.172199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.369982 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.001 local terms energy: -155.534502 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -579.612355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024294 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.000 local terms energy: -147.867983 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -550.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.289580 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -156.301 Base-Backbone interact. energy: 3.649 local terms energy: -138.804381 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -556.093739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.258446 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.001 local terms energy: -139.709905 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.906 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -498.870212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.870212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.341637 (E_RNA) where: Base-Base interactions energy: -370.541 where: short stacking energy: -140.653 Base-Backbone interact. energy: 0.172 local terms energy: -129.972673 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -616.915960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.915960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.035716 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.009 local terms energy: -172.546379 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -599.544785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.544785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.607694 (E_RNA) where: Base-Base interactions energy: -446.015 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.003 local terms energy: -153.589545 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -52.550 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -604.340071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.340071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658414 (E_RNA) where: Base-Base interactions energy: -439.709 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.042 local terms energy: -164.907394 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.788 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -582.216107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525650 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.042 local terms energy: -155.525331 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -591.523641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774246 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.042 local terms energy: -155.885474 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -590.589423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696842 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.004 local terms energy: -157.097803 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -49.220 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: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -573.140525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.140525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318728 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.001 local terms energy: -150.292090 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.484 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: 194 Temperature: 1.250000 Total energy: -569.974113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419315 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.004 local terms energy: -151.313490 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -548.665197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127905 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.002 local terms energy: -126.450432 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -47.576 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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -475.592260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.133106 (E_RNA) where: Base-Base interactions energy: -354.702 where: short stacking energy: -129.154 Base-Backbone interact. energy: 0.112 local terms energy: -122.544053 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 1.541 (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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -616.942119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.942119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.110500 (E_RNA) where: Base-Base interactions energy: -447.573 where: short stacking energy: -175.402 Base-Backbone interact. energy: -0.003 local terms energy: -169.534889 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.244 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -600.399645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.806477 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.006 local terms energy: -163.805926 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -595.699476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827282 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.001 local terms energy: -160.947203 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -49.646 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: 195 Temperature: 1.050000 Total energy: -588.213374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441137 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.001 local terms energy: -153.810974 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -576.571810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756229 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.002 local terms energy: -148.308621 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -572.798101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074261 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.021 local terms energy: -140.693931 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -46.007 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -574.925188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161924 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.001 local terms energy: -158.401601 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -567.358263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.358263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652968 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.005 local terms energy: -149.147781 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.773 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -549.974898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.974898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.212474 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.184 local terms energy: -126.667966 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -480.534136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.541615 (E_RNA) where: Base-Base interactions energy: -362.326 where: short stacking energy: -134.869 Base-Backbone interact. energy: 1.118 local terms energy: -123.333712 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 4.007 (S_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: 196 Temperature: 0.900000 Total energy: -607.833378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.833378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247029 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -174.677 Base-Backbone interact. energy: -0.004 local terms energy: -166.489589 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -600.856802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.856802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.122295 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.003 local terms energy: -160.260814 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -603.309724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.309724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.604107 (E_RNA) where: Base-Base interactions energy: -439.026 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.002 local terms energy: -165.834812 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -585.584744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.584744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.901726 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.001 local terms energy: -159.826642 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -572.160235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.438962 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.244 local terms energy: -148.349377 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -571.327550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012255 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.001 local terms energy: -150.839761 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -48.942 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -577.076440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.076440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262444 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.022 local terms energy: -152.702254 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.645 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: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -565.280899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.280899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607812 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.024 local terms energy: -143.891953 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -559.205100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.205100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.528251 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.003 local terms energy: -143.598215 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -486.643805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.643805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.397440 (E_RNA) where: Base-Base interactions energy: -360.924 where: short stacking energy: -136.415 Base-Backbone interact. energy: 1.098 local terms energy: -130.571223 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -609.781291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.001159 (E_RNA) where: Base-Base interactions energy: -438.842 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.000 local terms energy: -171.349314 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.220 (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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -602.798424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.956916 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.000 local terms energy: -162.754512 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -592.260074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616331 (E_RNA) where: Base-Base interactions energy: -430.264 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.001 local terms energy: -162.865704 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -576.379656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.526306 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.001 local terms energy: -153.877639 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -576.617359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976792 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.006 local terms energy: -152.274804 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.737 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -570.128785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678549 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.032 local terms energy: -154.658831 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -566.014518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188951 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -162.527 Base-Backbone interact. energy: 1.134 local terms energy: -135.627728 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -563.731813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426839 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.003 local terms energy: -144.891015 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -50.607 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -536.845922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.845922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.383240 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.055 local terms energy: -129.585695 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -45.345 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: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -496.182701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.182701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.738158 (E_RNA) where: Base-Base interactions energy: -375.393 where: short stacking energy: -139.117 Base-Backbone interact. energy: 0.156 local terms energy: -125.501232 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.296413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.296413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.576487 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.122 local terms energy: -164.744063 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -587.593761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888165 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.000 local terms energy: -150.750857 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -581.545081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918098 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.003 local terms energy: -156.155913 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.953 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -587.288908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.410272 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.001 local terms energy: -155.513670 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -583.367026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.550775 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.171 local terms energy: -154.054149 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -569.891612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.891612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535309 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.006 local terms energy: -154.073383 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -575.070006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575947 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -162.023 Base-Backbone interact. energy: 0.492 local terms energy: -158.477243 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.596 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -574.201490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411815 (E_RNA) where: Base-Base interactions energy: -433.095 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.003 local terms energy: -143.585734 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -496.257089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.257089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.038963 (E_RNA) where: Base-Base interactions energy: -373.804 where: short stacking energy: -140.895 Base-Backbone interact. energy: 0.522 local terms energy: -132.757408 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 9.782 (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: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -554.577235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.577235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.777143 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.002 local terms energy: -145.867356 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.108 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: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -614.545030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.545030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.616979 (E_RNA) where: Base-Base interactions energy: -452.370 where: short stacking energy: -174.286 Base-Backbone interact. energy: -0.001 local terms energy: -162.350322 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -599.226487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.488043 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.000 local terms energy: -160.241388 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -592.659536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.659536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.838491 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.008 local terms energy: -161.550646 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -586.908613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118056 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.048 local terms energy: -153.387224 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.145 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: 199 Temperature: 1.100000 Total energy: -594.498770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.811231 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.240 local terms energy: -161.338519 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -575.923929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.923929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.225105 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.123 local terms energy: -159.420608 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -563.133094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347998 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -159.561 Base-Backbone interact. energy: 3.951 local terms energy: -141.289841 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -565.227732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.227732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795322 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -159.908 Base-Backbone interact. energy: 0.434 local terms energy: -150.096373 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -501.895589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.427094 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -133.095 Base-Backbone interact. energy: -0.180 local terms energy: -134.224189 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -537.417473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.417473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630404 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.015 local terms energy: -136.766328 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -49.832 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -609.408396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.408396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.536117 (E_RNA) where: Base-Base interactions energy: -452.435 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.041 local terms energy: -157.059271 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -605.885152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944291 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.001 local terms energy: -166.169441 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -589.657911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.657911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901605 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.029 local terms energy: -162.391140 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -51.618 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -589.899066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374602 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.043 local terms energy: -156.597261 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -590.548533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.548533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988883 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.001 local terms energy: -163.002133 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -581.312605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656523 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.280 local terms energy: -157.210256 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -571.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.861988 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.041 local terms energy: -146.612327 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.729 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: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -559.110775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304577 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.042 local terms energy: -144.807057 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -530.290750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.750441 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.006 local terms energy: -137.914003 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -44.324 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -480.087587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.087587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.940198 (E_RNA) where: Base-Base interactions energy: -358.608 where: short stacking energy: -129.238 Base-Backbone interact. energy: 0.520 local terms energy: -122.852078 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -607.335809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523104 (E_RNA) where: Base-Base interactions energy: -445.136 where: short stacking energy: -177.419 Base-Backbone interact. energy: -0.002 local terms energy: -162.385864 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.704 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -602.205701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750320 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.001 local terms energy: -166.988353 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.479853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733671 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.007 local terms energy: -166.228526 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -50.517 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -593.744760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.744760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927828 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.336 local terms energy: -159.457027 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.372 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -579.091428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.091428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298367 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.001 local terms energy: -146.407026 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -48.592 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: 201 Temperature: 1.150000 Total energy: -586.768266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382208 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.006 local terms energy: -155.629168 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -584.432826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.706265 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.001 local terms energy: -154.971249 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.002 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -564.634094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057438 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.575 local terms energy: -146.481834 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -50.030 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: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -544.735304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.199039 (E_RNA) where: Base-Base interactions energy: -404.075 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.079 local terms energy: -141.044986 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -47.815 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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -485.686486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.686486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.047329 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -136.148 Base-Backbone interact. energy: -2.324 local terms energy: -120.814394 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 4.361 (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: 202 Temperature: 0.900000 Total energy: -607.776142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.925758 (E_RNA) where: Base-Base interactions energy: -449.485 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.001 local terms energy: -159.467886 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -609.053286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.053286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180242 (E_RNA) where: Base-Base interactions energy: -448.459 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.004 local terms energy: -160.717099 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -597.169104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.310343 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.006 local terms energy: -153.671401 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.510 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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -600.015846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.015846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233590 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.042 local terms energy: -162.061564 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.137 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: 202 Temperature: 1.100000 Total energy: -591.662888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859355 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.026 local terms energy: -157.735823 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -583.511909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654036 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.002 local terms energy: -154.154414 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.476 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -582.250959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723606 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.280 local terms energy: -155.211829 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -48.830 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -574.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357395 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.005 local terms energy: -155.364587 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -546.060329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.060329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538425 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.282 local terms energy: -128.703345 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -50.528 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -498.288559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.288559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020174 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -133.609 Base-Backbone interact. energy: 2.812 local terms energy: -122.305740 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -38.954 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.359969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.359969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552255 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.239 local terms energy: -165.947571 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -47.815 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: 203 Temperature: 0.950000 Total energy: -613.962282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.962282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.116457 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.001 local terms energy: -169.981355 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -51.969 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -597.041876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179706 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.006 local terms energy: -155.986352 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -602.554643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.554643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820318 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.002 local terms energy: -165.983988 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -575.861194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177828 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.006 local terms energy: -142.981640 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -574.803360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.964635 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.004 local terms energy: -151.667200 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.618 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -577.777704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150592 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.043 local terms energy: -151.366199 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.364 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: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -544.400330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.400330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694300 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.077 local terms energy: -138.460724 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.108 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: 203 Temperature: 1.300000 Total energy: -569.910009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.523329 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.001 local terms energy: -159.359150 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.369 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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -495.612490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.612490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.785886 (E_RNA) where: Base-Base interactions energy: -371.852 where: short stacking energy: -139.839 Base-Backbone interact. energy: -1.029 local terms energy: -123.905206 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -605.858617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.858617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312969 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.004 local terms energy: -165.168604 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -600.649606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.649606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.830232 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -158.982410 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -600.722246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.722246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902890 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.003 local terms energy: -165.244449 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.801 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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -592.260837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.567102 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -163.716754 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -52.559 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -581.783674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.783674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176625 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.001 local terms energy: -159.695555 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.789006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231617 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.495 local terms energy: -147.402500 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.733 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -550.922949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.922949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.243987 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.003 local terms energy: -129.448856 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -46.667 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -577.297457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.297457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764214 (E_RNA) where: Base-Base interactions energy: -426.878 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.488 local terms energy: -150.398200 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.476 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: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -555.590016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790168 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.004 local terms energy: -141.776887 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.144 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -499.580010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.580010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.471305 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -137.377 Base-Backbone interact. energy: 0.438 local terms energy: -127.895452 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.231949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.231949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282943 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.292 local terms energy: -166.051375 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -48.092 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.339934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.555140 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.023 local terms energy: -161.670677 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -49.898 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: 205 Temperature: 1.000000 Total energy: -591.181458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.385603 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.013 local terms energy: -151.437363 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -50.524 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: 205 Temperature: 1.050000 Total energy: -594.441431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563679 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.002 local terms energy: -156.019530 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -51.635 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: 205 Temperature: 1.100000 Total energy: -586.594430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042627 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.019 local terms energy: -155.593522 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -566.604573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.604573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743498 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.213 local terms energy: -146.635945 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -570.866905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.866905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173616 (E_RNA) where: Base-Base interactions energy: -418.789 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.575 local terms energy: -151.809528 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.440 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -553.689304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.689304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017168 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.002 local terms energy: -144.022642 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -563.005958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.005958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552786 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.291 local terms energy: -150.689418 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -523.987008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.987008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.293253 (E_RNA) where: Base-Base interactions energy: -402.863 where: short stacking energy: -150.574 Base-Backbone interact. energy: 3.343 local terms energy: -124.772896 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -39.850 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -617.138856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.138856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.487507 (E_RNA) where: Base-Base interactions energy: -447.847 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.000 local terms energy: -169.639844 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.422 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -599.149687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.346813 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.001 local terms energy: -163.320854 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -598.771266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195735 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.001 local terms energy: -159.235119 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -590.474502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.890648 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.001 local terms energy: -149.776639 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -583.453422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619531 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.003 local terms energy: -161.512436 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -578.164709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.164709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576747 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.002 local terms energy: -149.795921 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -571.609171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797193 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -167.203 Base-Backbone interact. energy: 0.193 local terms energy: -143.032596 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -565.306838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.595736 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.038 local terms energy: -155.119143 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.333 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: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -564.134438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.134438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.476187 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -156.626 Base-Backbone interact. energy: 0.012 local terms energy: -152.154099 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -50.359 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -500.221434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.317155 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -144.045 Base-Backbone interact. energy: 2.268 local terms energy: -123.917896 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -600.750532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.750532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.968997 (E_RNA) where: Base-Base interactions energy: -444.016 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.002 local terms energy: -156.951326 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -600.710276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888443 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -174.112 Base-Backbone interact. energy: -0.001 local terms energy: -159.262401 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.411 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: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.328665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.624970 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.122 local terms energy: -157.591087 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -594.654777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055473 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.001 local terms energy: -159.777563 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -583.474645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.474645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719946 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.000 local terms energy: -159.777040 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.417 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -570.397648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.019061 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.048 local terms energy: -146.655542 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -48.621 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: 207 Temperature: 1.200000 Total energy: -572.108726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.108726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386142 (E_RNA) where: Base-Base interactions energy: -427.319 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.001 local terms energy: -145.065981 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -49.970 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -577.873017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.873017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.369579 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.046 local terms energy: -160.152302 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -554.547483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.662262 (E_RNA) where: Base-Base interactions energy: -417.942 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.006 local terms energy: -136.714056 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -47.611 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -507.202820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.202820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.501957 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -140.626 Base-Backbone interact. energy: 8.702 local terms energy: -127.105987 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -41.352 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: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -609.986261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.986261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.142878 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.001 local terms energy: -166.598043 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -52.362 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -606.769031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.769031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.825047 (E_RNA) where: Base-Base interactions energy: -445.196 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.001 local terms energy: -161.628431 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -589.831990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.831990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.987636 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -157.177 Base-Backbone interact. energy: 0.480 local terms energy: -165.366430 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.378 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: 208 Temperature: 1.050000 Total energy: -591.579517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.579517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954741 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.023 local terms energy: -161.643794 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.116 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -579.805458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.805458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156250 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.216 local terms energy: -144.780683 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -47.363 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: 208 Temperature: 1.150000 Total energy: -565.412895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112444 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.002 local terms energy: -140.540469 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.754 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -570.913286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543338 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.002 local terms energy: -151.141994 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -570.101154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.101154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.350985 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.003 local terms energy: -147.345754 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.856 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -564.637194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.852265 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.023 local terms energy: -143.437917 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -48.867 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -497.373292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.373292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.584500 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.940 local terms energy: -116.933082 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -35.126 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -606.879911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.879911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.092512 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.135 local terms energy: -166.200884 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -608.658621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.658621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851809 (E_RNA) where: Base-Base interactions energy: -445.332 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.003 local terms energy: -163.517396 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -606.303028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.303028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.512657 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.575 local terms energy: -164.750471 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.066 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -591.434049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.847670 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.632 local terms energy: -162.809448 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -580.476637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684730 (E_RNA) where: Base-Base interactions energy: -428.873 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.002 local terms energy: -151.809113 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -47.867 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -568.532205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171441 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.012 local terms energy: -147.871527 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.355 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -569.562190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.234832 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.011 local terms energy: -160.186200 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -556.726812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.726812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.158928 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.240 local terms energy: -136.019918 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -558.926510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.926510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402521 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.001 local terms energy: -141.432031 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -46.508 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -486.367299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.367299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201940 (E_RNA) where: Base-Base interactions energy: -369.403 where: short stacking energy: -135.596 Base-Backbone interact. energy: 0.381 local terms energy: -118.180101 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -34.092 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: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -612.309305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.677489 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.007 local terms energy: -167.860080 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -606.747230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.921354 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.240 local terms energy: -164.824733 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -601.280162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.280162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477030 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.241 local terms energy: -165.941330 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.480 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -594.703920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056829 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.163 local terms energy: -159.172877 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.065 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -580.925701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.925701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035702 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.000 local terms energy: -153.485892 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -49.324 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -577.351232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490028 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.002 local terms energy: -149.486058 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -587.808563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.808563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193036 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.003 local terms energy: -160.366584 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.509 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: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -564.630071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.630071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821923 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.002 local terms energy: -143.414185 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -51.517 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: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -562.308237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.308237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.250245 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.278 local terms energy: -150.454568 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.998 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -468.935725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.935725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.034184 (E_RNA) where: Base-Base interactions energy: -352.513 where: short stacking energy: -134.715 Base-Backbone interact. energy: -1.164 local terms energy: -118.357879 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -613.506665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.720161 (E_RNA) where: Base-Base interactions energy: -450.970 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.002 local terms energy: -162.748907 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.370475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.447644 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.001 local terms energy: -160.809377 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -602.845179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.845179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077712 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.000 local terms energy: -165.746088 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.622 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -590.953250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620183 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.001 local terms energy: -156.419677 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -580.721419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976547 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -166.443 Base-Backbone interact. energy: 0.044 local terms energy: -150.999819 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -585.812619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958048 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.001 local terms energy: -146.796950 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -565.619460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.949171 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.004 local terms energy: -143.400770 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.041 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -568.863605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166793 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.001 local terms energy: -147.106736 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -47.509 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: 211 Temperature: 1.300000 Total energy: -555.723658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140652 (E_RNA) where: Base-Base interactions energy: -408.269 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.001 local terms energy: -147.871008 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -49.430 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -483.530470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.530470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.255888 (E_RNA) where: Base-Base interactions energy: -365.278 where: short stacking energy: -131.228 Base-Backbone interact. energy: 0.381 local terms energy: -120.358512 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -606.729885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.891525 (E_RNA) where: Base-Base interactions energy: -450.268 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.000 local terms energy: -156.623305 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -604.315693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.315693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.598286 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.015 local terms energy: -165.046317 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.896 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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -594.884347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134198 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -171.794 Base-Backbone interact. energy: 0.268 local terms energy: -152.097134 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.472 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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -599.043633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.189708 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.041 local terms energy: -169.714169 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.881 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: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -581.170685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437573 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.001 local terms energy: -148.765530 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -50.405 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -571.264541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710778 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.001 local terms energy: -146.409953 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -579.479929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826534 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.002 local terms energy: -151.656927 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -560.522998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726177 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.003 local terms energy: -144.407236 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -47.760 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -550.851057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.851057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.303694 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.002 local terms energy: -150.470878 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -47.140 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -464.824734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.824734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.364236 (E_RNA) where: Base-Base interactions energy: -359.172 where: short stacking energy: -131.701 Base-Backbone interact. energy: 2.655 local terms energy: -111.847012 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -608.705142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.705142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893133 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.002 local terms energy: -167.810230 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -604.651443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.651443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.851892 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.001 local terms energy: -161.372763 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.698 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: 213 Temperature: 1.000000 Total energy: -589.444475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955299 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.128 local terms energy: -157.790320 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.855 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -585.319681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.319681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365319 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.009 local terms energy: -149.645289 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.269 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: 213 Temperature: 1.100000 Total energy: -588.455556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688208 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.002 local terms energy: -155.851170 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -48.981 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -566.702373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.424650 (E_RNA) where: Base-Base interactions energy: -413.796 where: short stacking energy: -157.638 Base-Backbone interact. energy: 0.365 local terms energy: -153.993163 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -577.807080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.807080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.249321 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.045 local terms energy: -155.036940 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -557.652237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.652237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.931256 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.005 local terms energy: -140.878165 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -44.466 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -557.452114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.968830 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.004 local terms energy: -150.741795 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -47.952 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -483.979540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.979540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.804166 (E_RNA) where: Base-Base interactions energy: -354.758 where: short stacking energy: -128.249 Base-Backbone interact. energy: -1.112 local terms energy: -129.933449 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -612.997736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.997736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.104928 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -177.517 Base-Backbone interact. energy: -0.001 local terms energy: -164.064676 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -52.904 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -607.939236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088542 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.001 local terms energy: -166.869525 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -593.663457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933414 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.006 local terms energy: -153.101972 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.296308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324789 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.005 local terms energy: -150.461938 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -574.073867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.520310 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.008 local terms energy: -153.008545 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -568.800199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953445 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.157 local terms energy: -138.023042 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -565.499257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.499257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153232 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.260 local terms energy: -142.091322 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -557.017545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260979 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.000 local terms energy: -142.521259 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.975 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: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -552.944313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.944313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322158 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.007 local terms energy: -147.363883 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -481.137310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.137310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.578428 (E_RNA) where: Base-Base interactions energy: -355.101 where: short stacking energy: -136.023 Base-Backbone interact. energy: -1.385 local terms energy: -128.092618 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -36.293 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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -605.289886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618546 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.239 local terms energy: -164.209503 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -607.167891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.167891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272442 (E_RNA) where: Base-Base interactions energy: -445.789 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.000 local terms energy: -161.483248 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -48.635 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: 215 Temperature: 1.000000 Total energy: -584.469497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.636558 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.214 local terms energy: -149.116613 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.664 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -591.159768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.159768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298137 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.042 local terms energy: -157.711126 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -570.261954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772414 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.000 local terms energy: -160.177311 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -578.197579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679952 (E_RNA) where: Base-Base interactions energy: -420.023 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.001 local terms energy: -158.655484 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -570.361928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.119699 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.043 local terms energy: -160.105150 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -553.834064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.834064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557398 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.002 local terms energy: -144.973909 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.810 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -572.330758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.355541 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -151.514722 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -480.133330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.133330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.439583 (E_RNA) where: Base-Base interactions energy: -368.497 where: short stacking energy: -139.216 Base-Backbone interact. energy: -1.123 local terms energy: -117.819485 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 7.306 (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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -612.602153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.602153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.874994 (E_RNA) where: Base-Base interactions energy: -448.055 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.001 local terms energy: -164.819670 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -605.713217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.713217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109609 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.007 local terms energy: -169.342096 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -582.642091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.642091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.062510 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -153.522212 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -587.651551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954262 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.001 local terms energy: -152.464025 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.097 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: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -591.372214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.527600 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.002 local terms energy: -153.090900 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.115 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -581.704457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.827266 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.122 local terms energy: -153.107133 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.748341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.748341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470995 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.001 local terms energy: -142.117416 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -556.835897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544324 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.209 local terms energy: -142.666150 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.214 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -570.372427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.372427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577862 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.003 local terms energy: -147.819884 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -495.318930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.318930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.998834 (E_RNA) where: Base-Base interactions energy: -371.993 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.232 local terms energy: -123.773958 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -33.528 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -613.746125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.746125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.263641 (E_RNA) where: Base-Base interactions energy: -442.797 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.002 local terms energy: -171.464896 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -51.318 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: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -595.571074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.571074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.683061 (E_RNA) where: Base-Base interactions energy: -439.830 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.000 local terms energy: -155.852802 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.355 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -596.518680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720656 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.001 local terms energy: -157.182008 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -590.086688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221272 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.001 local terms energy: -156.069448 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.263 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -594.169856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503040 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.318 local terms energy: -161.758085 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -49.014 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -570.822442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914374 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.016 local terms energy: -156.476252 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -583.421345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719484 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.004 local terms energy: -161.853612 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -572.404271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492433 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.164 local terms energy: -161.953862 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -51.241 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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -551.129667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734021 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.002 local terms energy: -146.734743 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -49.066 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -483.074171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.074171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.650456 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.690 local terms energy: -128.050615 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.431 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -614.193959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.193959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.316792 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.156 local terms energy: -171.611945 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -600.995698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.995698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.291169 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.281 local terms energy: -160.408913 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -48.836 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: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -594.935395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.935395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042774 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -155.952315 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.012 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: 218 Temperature: 1.050000 Total energy: -598.746585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.746585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.155128 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -171.446 Base-Backbone interact. energy: 1.135 local terms energy: -160.427951 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.943 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -577.598317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769779 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.007 local terms energy: -149.753988 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -47.080 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: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -573.536353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.536353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710652 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.001 local terms energy: -147.936176 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.895 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -565.361861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.361861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590823 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.001 local terms energy: -143.910410 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -561.958814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.413668 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.005 local terms energy: -151.870341 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -555.293678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439789 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.001 local terms energy: -137.910168 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -45.569 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -488.997911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.997911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.576882 (E_RNA) where: Base-Base interactions energy: -362.857 where: short stacking energy: -129.523 Base-Backbone interact. energy: 1.252 local terms energy: -127.972643 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -37.694 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -608.718542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.035379 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.156 local terms energy: -169.339379 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -600.267084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.267084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334936 (E_RNA) where: Base-Base interactions energy: -444.075 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.122 local terms energy: -156.137574 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -589.409344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637014 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -147.778865 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -596.176063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477923 (E_RNA) where: Base-Base interactions energy: -443.793 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.201 local terms energy: -152.483263 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -578.301957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.301957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386081 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.001 local terms energy: -152.946136 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -582.743657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765536 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.005 local terms energy: -150.847876 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -47.472 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -563.359053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.359053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549185 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.006 local terms energy: -139.403590 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -49.654 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -567.347549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.690913 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.004 local terms energy: -148.485665 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.380 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: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -555.491264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.491264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784784 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.007 local terms energy: -141.762556 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -47.535 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -501.699147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.945696 (E_RNA) where: Base-Base interactions energy: -381.728 where: short stacking energy: -144.834 Base-Backbone interact. energy: -1.859 local terms energy: -121.358459 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 3.247 (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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -606.026002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.026002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.392974 (E_RNA) where: Base-Base interactions energy: -445.728 where: short stacking energy: -176.566 Base-Backbone interact. energy: -0.044 local terms energy: -160.621198 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -609.451057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.548098 (E_RNA) where: Base-Base interactions energy: -443.914 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.122 local terms energy: -165.511356 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.361126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812054 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.002 local terms energy: -160.209455 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -589.234891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.494992 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.002 local terms energy: -156.906878 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -586.794911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100154 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.003 local terms energy: -158.059996 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -578.077745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331666 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.002 local terms energy: -147.916361 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -579.432434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554820 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.000 local terms energy: -156.398554 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -560.984347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.984347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.585844 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.003 local terms energy: -146.537498 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.140 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -507.334964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.334964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.405568 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -143.148 Base-Backbone interact. energy: 7.914 local terms energy: -124.997577 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -36.750 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: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -541.746363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.746363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.348342 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.004 local terms energy: -127.782712 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -47.855 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -611.275397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.632426 (E_RNA) where: Base-Base interactions energy: -447.492 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.402 local terms energy: -163.738168 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -607.877962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048429 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.157 local terms energy: -167.235783 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.172 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: 221 Temperature: 1.000000 Total energy: -614.087567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.087567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.384360 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.005 local terms energy: -166.659057 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -594.471065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747770 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.000 local terms energy: -162.629060 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -591.714826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.714826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063629 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.000 local terms energy: -165.284065 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -49.852 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -580.789740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026324 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.002 local terms energy: -149.415395 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.689 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -563.606168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.606168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010171 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.042 local terms energy: -146.392431 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -554.993691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.993691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.218733 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.290 local terms energy: -144.815298 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -50.264 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -493.125384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.125384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.998702 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.271 local terms energy: -133.625375 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -548.582855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143082 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -157.632 Base-Backbone interact. energy: 0.213 local terms energy: -137.474728 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -49.647 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: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -608.993752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.993752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135815 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.142 local terms energy: -165.265057 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.224 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -601.771184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.771184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.915740 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.042 local terms energy: -165.366749 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -595.632826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859484 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.001 local terms energy: -158.395522 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -51.459 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -593.856984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.856984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201443 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.164 local terms energy: -159.981196 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.483 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -577.669121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.087693 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.001 local terms energy: -150.420580 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -578.057092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.413348 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.003 local terms energy: -154.502442 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -47.655 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: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -568.561442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.561442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018882 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.002 local terms energy: -147.370270 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.237 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -548.756752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.756752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888163 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.147 local terms energy: -133.319131 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -554.503922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.503922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960011 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.001 local terms energy: -129.085591 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -483.434833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.434833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.301154 (E_RNA) where: Base-Base interactions energy: -358.052 where: short stacking energy: -127.103 Base-Backbone interact. energy: -1.238 local terms energy: -125.011547 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -610.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.033900 (E_RNA) where: Base-Base interactions energy: -447.473 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.000 local terms energy: -163.560405 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -607.731700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.731700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.774176 (E_RNA) where: Base-Base interactions energy: -453.001 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.280 local terms energy: -154.493664 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.159 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -597.801329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.801329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132918 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.830 local terms energy: -160.225577 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -592.290470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512898 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.043 local terms energy: -158.462055 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.501 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -577.450069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.450069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783754 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.017 local terms energy: -153.228235 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -562.047291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.047291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356120 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.002 local terms energy: -142.196935 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -570.395217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868096 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.001 local terms energy: -153.587811 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -48.473 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -567.100183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.494763 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.081 local terms energy: -153.177559 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -550.548136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.548136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909382 (E_RNA) where: Base-Base interactions energy: -411.126 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.010 local terms energy: -139.773596 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -47.912 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -512.713506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.713506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.337586 (E_RNA) where: Base-Base interactions energy: -388.811 where: short stacking energy: -147.200 Base-Backbone interact. energy: 0.798 local terms energy: -125.324437 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -605.180596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.419415 (E_RNA) where: Base-Base interactions energy: -447.115 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.000 local terms energy: -158.303664 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -604.373827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.597003 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.000 local terms energy: -162.802435 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.409255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841545 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.004 local terms energy: -161.336867 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.077343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321302 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.010 local terms energy: -157.299625 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -51.510 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -579.116216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.116216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.354444 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.001 local terms energy: -147.007427 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -571.155115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.604513 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.002 local terms energy: -150.710891 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -571.313114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.313114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.478051 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.014 local terms energy: -151.092917 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -567.864865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.251964 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.006 local terms energy: -152.321403 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -545.014206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.014206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.748929 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.029 local terms energy: -139.305243 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -505.916794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.916794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.476614 (E_RNA) where: Base-Base interactions energy: -376.468 where: short stacking energy: -132.120 Base-Backbone interact. energy: 0.140 local terms energy: -130.148378 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -41.426 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: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -603.327199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.327199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.624538 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.000 local terms energy: -165.951679 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -607.358456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.358456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.431426 (E_RNA) where: Base-Base interactions energy: -445.843 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.022 local terms energy: -161.566299 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -602.285646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.285646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584545 (E_RNA) where: Base-Base interactions energy: -442.195 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.122 local terms energy: -160.267372 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.752 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -594.048220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.048220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.300661 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -160.695712 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.489 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -584.061605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.464039 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.001 local terms energy: -153.390117 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -574.654591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.654591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.188441 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.008 local terms energy: -148.500377 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.832 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: 225 Temperature: 1.200000 Total energy: -580.816880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.231894 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.740 local terms energy: -152.838111 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -49.319 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: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -552.812506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.812506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.283970 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.720 local terms energy: -140.284001 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -48.158 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -552.774756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993551 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.001 local terms energy: -138.166623 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -488.640418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.640418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839920 (E_RNA) where: Base-Base interactions energy: -355.627 where: short stacking energy: -130.124 Base-Backbone interact. energy: -1.947 local terms energy: -132.266055 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -608.259513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.259513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.538797 (E_RNA) where: Base-Base interactions energy: -448.752 where: short stacking energy: -175.444 Base-Backbone interact. energy: -0.005 local terms energy: -159.781760 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.676 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -603.308152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.308152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.757561 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.239 local terms energy: -161.836600 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.449 (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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -603.387866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.387866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.687804 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.213 local terms energy: -166.554594 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -592.899618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.899618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.069891 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.001 local terms energy: -162.696362 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -573.791193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.234194 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.212 local terms energy: -144.184319 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -47.008 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: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -583.126099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276124 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.512 local terms energy: -155.688394 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.146 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: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -570.628407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.628407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902051 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.142 local terms energy: -146.328908 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -47.763 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -545.378667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674576 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.015 local terms energy: -131.605837 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -536.164927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.467582 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.043 local terms energy: -141.649632 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -501.411109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.411109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.672804 (E_RNA) where: Base-Base interactions energy: -386.382 where: short stacking energy: -142.225 Base-Backbone interact. energy: -1.857 local terms energy: -113.434284 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -36.181 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: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -607.066013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.066013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203730 (E_RNA) where: Base-Base interactions energy: -447.183 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.000 local terms energy: -160.020168 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -613.250042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.250042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.664358 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.581 local terms energy: -163.812695 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -596.900362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381236 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.002 local terms energy: -166.925314 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -589.998213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.342671 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.044 local terms energy: -169.854750 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.678 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -583.682326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944002 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.001 local terms energy: -154.158807 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.405 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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -573.286213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.286213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818582 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.002 local terms energy: -145.912935 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.214 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -575.625872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800475 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.041 local terms energy: -144.759180 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -562.088558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.599006 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -165.057 Base-Backbone interact. energy: 0.212 local terms energy: -138.170691 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -550.043027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293934 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.007 local terms energy: -150.457784 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -487.336704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.336704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.326626 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -138.409 Base-Backbone interact. energy: 4.609 local terms energy: -128.377653 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.903 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: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -613.408043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.408043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.671971 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.052 local terms energy: -169.157515 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -610.712438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.001910 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.004 local terms energy: -169.509804 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -52.250 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -599.426475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.426475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812970 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.042 local terms energy: -155.132295 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -600.125558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.461558 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.002 local terms energy: -152.359752 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -586.743525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056072 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.013 local terms energy: -156.503176 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.366 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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -569.147815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.147815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339862 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.003 local terms energy: -139.482393 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -570.975905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547786 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.001 local terms energy: -151.729233 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -558.152134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484310 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.006 local terms energy: -137.820625 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -553.531121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.531121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104467 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.002 local terms energy: -146.229300 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -494.899799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.899799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.408597 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.027 local terms energy: -112.202240 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -613.599310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.599310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.872223 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -180.157 Base-Backbone interact. energy: -0.001 local terms energy: -167.322949 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -608.459232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844288 (E_RNA) where: Base-Base interactions energy: -444.662 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.001 local terms energy: -164.181939 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -602.979659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.615115 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -168.458 Base-Backbone interact. energy: 0.041 local terms energy: -169.363939 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -582.582992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.582992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.770824 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.240 local terms energy: -153.795901 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -575.366099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916763 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.002 local terms energy: -163.285748 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -570.460101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.905510 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.001 local terms energy: -155.541047 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.690 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -562.807706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.807706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.036658 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.005 local terms energy: -142.357180 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.097 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -541.287980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.710164 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.043 local terms energy: -138.173821 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -557.357837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.575212 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.282 local terms energy: -153.956810 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -488.087895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.087895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.105198 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -137.546 Base-Backbone interact. energy: 0.001 local terms energy: -119.400055 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -605.549386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.664302 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.291 local terms energy: -166.249278 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -603.372440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.372440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511512 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.004 local terms energy: -160.632998 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -599.503019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.566166 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.002 local terms energy: -157.682543 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.395 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -591.075382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.420974 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.015 local terms energy: -165.575359 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -578.752730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.138407 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -163.729 Base-Backbone interact. energy: 0.108 local terms energy: -159.064190 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -50.539 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: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -579.403144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.674946 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.002 local terms energy: -158.608470 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -560.329220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.889714 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.158 local terms energy: -161.406425 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -550.737679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.012970 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.156 local terms energy: -140.105072 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -568.104711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.605057 (E_RNA) where: Base-Base interactions energy: -417.790 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.473 local terms energy: -152.114609 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -497.536572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.536572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.529093 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -137.549 Base-Backbone interact. energy: 0.097 local terms energy: -128.032331 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.412 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -607.924947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.924947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976790 (E_RNA) where: Base-Base interactions energy: -453.270 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.218 local terms energy: -154.489463 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.500 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -599.971358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.971358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074242 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.002 local terms energy: -161.133424 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.884 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: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -591.211998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579984 (E_RNA) where: Base-Base interactions energy: -440.656 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.126 local terms energy: -150.968577 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -600.448154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.718352 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.002 local terms energy: -164.577500 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.116 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: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -586.889249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.973398 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.002 local terms energy: -157.454034 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -579.855768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.855768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128876 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.061 local terms energy: -152.528257 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -560.414437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.740172 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.002 local terms energy: -136.784648 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -47.381 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: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -552.037417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.037417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.644545 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.002 local terms energy: -137.250201 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -544.791584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.791584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508072 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.588 local terms energy: -143.608520 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -494.221519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.221519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.980763 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -139.417 Base-Backbone interact. energy: 1.386 local terms energy: -123.587650 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -612.446628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.446628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.566205 (E_RNA) where: Base-Base interactions energy: -446.635 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.001 local terms energy: -166.331476 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -604.186487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.186487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417140 (E_RNA) where: Base-Base interactions energy: -446.628 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.163 local terms energy: -157.625971 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -595.570944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089973 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.002 local terms energy: -155.599591 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.132 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -586.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056920 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.002 local terms energy: -160.323705 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -585.521729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042476 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.025 local terms energy: -160.677710 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -576.830193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443759 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.000 local terms energy: -151.448797 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -564.345855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.799188 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.002 local terms energy: -148.373951 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -565.047877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.047877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230654 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.004 local terms energy: -147.044076 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -48.959 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -561.618575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014078 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.254 local terms energy: -152.011604 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -486.950644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.950644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.041311 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -131.235 Base-Backbone interact. energy: 1.009 local terms energy: -122.973025 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -605.871309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.871309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358089 (E_RNA) where: Base-Base interactions energy: -444.662 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.001 local terms energy: -161.695815 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -593.430653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.648302 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.003 local terms energy: -157.180698 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -49.004 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -603.313553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.313553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.370838 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.003 local terms energy: -168.224514 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -598.927579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.927579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196218 (E_RNA) where: Base-Base interactions energy: -433.120 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.002 local terms energy: -168.210008 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -591.046664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455554 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.362438 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.393 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -583.652562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997517 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.001 local terms energy: -147.087139 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.584 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: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -575.507103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114693 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.321 local terms energy: -146.012758 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -569.622169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.174604 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.022 local terms energy: -159.616169 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -551.800006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.800006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.291221 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.002 local terms energy: -135.191337 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -502.251480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.251480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.223666 (E_RNA) where: Base-Base interactions energy: -379.184 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.516 local terms energy: -123.619220 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -606.704176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.858076 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.001 local terms energy: -162.421857 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.634 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -599.080479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121104 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.006 local terms energy: -158.788554 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -599.569274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.569274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857064 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.005 local terms energy: -165.997043 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -589.771442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025784 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.013 local terms energy: -156.715923 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -50.060 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: 234 Temperature: 1.100000 Total energy: -582.280746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423925 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.045 local terms energy: -153.313949 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.997 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -580.982060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.212692 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.001 local terms energy: -153.248745 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -574.611533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718536 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.002 local terms energy: -142.000427 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -50.508 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: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -568.130510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420392 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.303 local terms energy: -149.015668 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -546.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.060598 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.002 local terms energy: -125.807962 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -46.928 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -489.579406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.579406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.469469 (E_RNA) where: Base-Base interactions energy: -376.439 where: short stacking energy: -131.615 Base-Backbone interact. energy: -1.682 local terms energy: -115.150209 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -608.411066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.720825 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.000 local terms energy: -169.191070 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -606.355197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745932 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.003 local terms energy: -159.251779 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -601.742443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.742443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916976 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -174.125 Base-Backbone interact. energy: -0.001 local terms energy: -159.807384 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -50.247 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -590.953879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090726 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.004 local terms energy: -159.405332 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -585.586121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.586121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100313 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.008 local terms energy: -156.148940 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -574.079510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.079510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560489 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.001 local terms energy: -154.603388 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.865 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -570.306699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.561778 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.003 local terms energy: -149.867322 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -559.590770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.203613 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.004 local terms energy: -149.758268 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -535.945807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.945807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.316910 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -151.723 Base-Backbone interact. energy: 0.582 local terms energy: -141.790887 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -45.263 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -489.204272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.204272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.219576 (E_RNA) where: Base-Base interactions energy: -371.287 where: short stacking energy: -140.551 Base-Backbone interact. energy: -1.086 local terms energy: -120.454930 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -616.142074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.142074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.355715 (E_RNA) where: Base-Base interactions energy: -442.565 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.003 local terms energy: -174.361282 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -604.181099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.181099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.577337 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.001 local terms energy: -162.237193 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -600.248496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.248496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644945 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.122 local terms energy: -159.546654 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -592.370947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.370947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.699877 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.001 local terms energy: -152.522720 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.103 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -584.550911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.550911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671583 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.280 local terms energy: -150.550072 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.064 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: 236 Temperature: 1.150000 Total energy: -565.304225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845264 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.011 local terms energy: -145.773871 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.381 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -573.644593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.752163 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.289 local terms energy: -140.108272 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -51.311 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: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -567.823636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174917 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.001 local terms energy: -144.801550 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -505.273685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.273685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.277032 (E_RNA) where: Base-Base interactions energy: -372.337 where: short stacking energy: -145.814 Base-Backbone interact. energy: -1.052 local terms energy: -137.716498 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -531.379196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.379196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.720429 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -153.560 Base-Backbone interact. energy: 0.663 local terms energy: -131.622330 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -45.191 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -611.873536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.873536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.323384 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.000 local terms energy: -164.956602 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -610.749961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.749961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942289 (E_RNA) where: Base-Base interactions energy: -448.319 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.001 local terms energy: -162.872917 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -596.709378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.220691 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.003 local terms energy: -162.886620 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.705 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -588.469349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.469349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687603 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.004 local terms energy: -155.602634 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -46.113 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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -572.247713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526492 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.240 local terms energy: -146.991169 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -575.990942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229447 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.001 local terms energy: -151.210365 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -573.578597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151952 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.074 local terms energy: -144.932449 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -47.984 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -555.549178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.549178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302325 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -155.767 Base-Backbone interact. energy: 0.223 local terms energy: -146.732061 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -499.333499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.333499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.892985 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -136.356 Base-Backbone interact. energy: -1.911 local terms energy: -134.512169 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -543.689396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.155950 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.031 local terms energy: -129.093267 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -47.341 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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -614.105817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.105817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.188434 (E_RNA) where: Base-Base interactions energy: -449.822 where: short stacking energy: -176.434 Base-Backbone interact. energy: -0.000 local terms energy: -164.366039 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -52.198 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -606.414942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.414942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554514 (E_RNA) where: Base-Base interactions energy: -445.906 where: short stacking energy: -175.815 Base-Backbone interact. energy: -0.592 local terms energy: -160.056786 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -591.045578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.045578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793619 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.216 local terms energy: -164.142930 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -588.008821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065832 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.000 local terms energy: -146.536061 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -585.984052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118559 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.002 local terms energy: -148.748582 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -578.761514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978539 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.001 local terms energy: -157.037746 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.568 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: 238 Temperature: 1.200000 Total energy: -551.350633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574009 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.041 local terms energy: -139.638231 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -46.175 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -555.567494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.394750 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.018 local terms energy: -151.456745 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -548.019621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.019621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391742 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.009 local terms energy: -135.703865 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -47.741 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -508.640893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.640893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.425854 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.409 local terms energy: -133.176862 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.516130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.516130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.728705 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.124 local terms energy: -159.328485 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -604.106495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.434461 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.000 local terms energy: -167.653828 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -597.150153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457792 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.289 local terms energy: -161.398854 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -598.416768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709436 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.002 local terms energy: -160.178908 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.979 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: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -585.428303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.829071 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.002 local terms energy: -156.092610 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -581.047398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.047398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.322295 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.005 local terms energy: -152.713286 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -548.799245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.799245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.355924 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.013 local terms energy: -141.270725 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -46.020 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -552.144898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.144898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376319 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.002 local terms energy: -141.296691 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -556.350532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.350532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.263147 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.016 local terms energy: -143.294832 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -490.477669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.477669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.248133 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -145.550 Base-Backbone interact. energy: 4.954 local terms energy: -127.296593 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -601.912974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.912974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.984456 (E_RNA) where: Base-Base interactions energy: -454.313 where: short stacking energy: -179.000 Base-Backbone interact. energy: -0.001 local terms energy: -147.670403 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -601.072662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.072662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338419 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.001 local terms energy: -162.089009 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -47.826 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: 240 Temperature: 1.000000 Total energy: -595.965558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.965558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115639 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.041 local terms energy: -161.967357 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -52.176 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -588.010818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.451328 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.124 local terms energy: -160.521475 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -585.295921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926460 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.032 local terms energy: -156.846019 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -575.326861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.326861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498851 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.002 local terms energy: -140.288673 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -573.926545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.926545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216383 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -161.240 Base-Backbone interact. energy: 0.539 local terms energy: -148.618508 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -46.899 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -567.764380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.764380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271464 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.275 local terms energy: -140.749044 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -48.861 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -549.581306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.581306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.717435 (E_RNA) where: Base-Base interactions energy: -407.442 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.253 local terms energy: -142.022808 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -45.542 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -494.509181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.509181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.036757 (E_RNA) where: Base-Base interactions energy: -365.716 where: short stacking energy: -131.157 Base-Backbone interact. energy: 2.884 local terms energy: -134.026308 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -608.507642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623568 (E_RNA) where: Base-Base interactions energy: -445.086 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.413 local terms energy: -163.125052 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.507 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -604.206243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502688 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.000 local terms energy: -162.738582 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -592.400274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688324 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.291 local terms energy: -159.488973 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -48.089 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -585.874938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.995221 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.003 local terms energy: -154.751124 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -582.151808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.151808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293374 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.002 local terms energy: -151.707113 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -573.480488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012733 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.011 local terms energy: -157.134940 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -48.501 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -564.417936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985205 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.021 local terms energy: -143.759787 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -561.072378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701875 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.128 local terms energy: -150.735177 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -566.849066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.201258 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.002 local terms energy: -148.396972 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.707 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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -496.163586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.163586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698206 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -144.016 Base-Backbone interact. energy: 1.139 local terms energy: -127.374181 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -619.807360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.807360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.863977 (E_RNA) where: Base-Base interactions energy: -455.752 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.000 local terms energy: -164.111987 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.139 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.745924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.274160 (E_RNA) where: Base-Base interactions energy: -448.130 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.575 local terms energy: -159.569166 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -602.311604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.311604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846737 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.002 local terms energy: -170.717219 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -585.872154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.872154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127859 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.122 local terms energy: -156.323524 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -48.476 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -590.039616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.039616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187878 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.002 local terms energy: -152.593171 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -574.983695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369883 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.122 local terms energy: -147.735824 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -568.183080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.328492 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.629 local terms energy: -136.997767 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -561.201192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414749 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.017 local terms energy: -144.131264 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -49.449 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -496.224530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.224530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351402 (E_RNA) where: Base-Base interactions energy: -373.974 where: short stacking energy: -138.283 Base-Backbone interact. energy: 2.876 local terms energy: -131.444419 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -551.855360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956599 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.280 local terms energy: -124.999126 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -9.331 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.842 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -612.238208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.238208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.306286 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.042 local terms energy: -167.902091 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -607.897072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.897072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.073059 (E_RNA) where: Base-Base interactions energy: -443.914 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.003 local terms energy: -164.668773 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -597.787537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.271479 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.123 local terms energy: -165.549904 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -598.710169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868322 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.156 local terms energy: -169.126448 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.494 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -577.135242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.292175 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.006 local terms energy: -145.857775 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -581.573059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755557 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.001 local terms energy: -153.427343 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.244 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -570.087029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719752 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.005 local terms energy: -148.248601 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.145 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: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -575.757884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.997490 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.002 local terms energy: -154.930208 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.323 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: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -514.955667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.955667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.735711 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -141.075 Base-Backbone interact. energy: 1.129 local terms energy: -139.096905 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -548.045711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.045711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.948015 (E_RNA) where: Base-Base interactions energy: -399.746 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.005 local terms energy: -150.531488 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.337265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.337265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.477981 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.000 local terms energy: -168.728862 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.610 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: 244 Temperature: 0.950000 Total energy: -599.084921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123467 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.002 local terms energy: -161.395014 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -604.293312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.293312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054709 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.002 local terms energy: -166.515140 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -591.629836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817645 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.004 local terms energy: -158.520239 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.684 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: 244 Temperature: 1.100000 Total energy: -580.594487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.594487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.150402 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.001 local terms energy: -148.044596 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -566.126144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.126144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599403 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.281 local terms energy: -139.662223 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -567.213076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.213076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716166 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.004 local terms energy: -148.265621 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -564.605959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658881 (E_RNA) where: Base-Base interactions energy: -415.511 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.421 local terms energy: -148.726775 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.048 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: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -564.100370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.100370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.521857 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.168 local terms energy: -141.602513 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -505.284933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.284933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.621637 (E_RNA) where: Base-Base interactions energy: -383.313 where: short stacking energy: -140.718 Base-Backbone interact. energy: 1.265 local terms energy: -123.573998 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -38.105 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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.953719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235754 (E_RNA) where: Base-Base interactions energy: -439.450 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.001 local terms energy: -168.784973 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -599.010837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109390 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.000 local terms energy: -156.671735 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -609.124416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.124416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.331438 (E_RNA) where: Base-Base interactions energy: -446.474 where: short stacking energy: -175.577 Base-Backbone interact. energy: -0.001 local terms energy: -162.856660 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.037 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -594.523697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717628 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.003 local terms energy: -156.465491 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.671652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.671652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.853753 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.024 local terms energy: -155.580791 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -571.041669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.041669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280331 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.000 local terms energy: -148.755584 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -571.734878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996998 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.002 local terms energy: -137.624283 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -562.625848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.625848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196908 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.001 local terms energy: -149.061787 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -558.152109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776564 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.004 local terms energy: -146.333776 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -498.192956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.192956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.692750 (E_RNA) where: Base-Base interactions energy: -372.220 where: short stacking energy: -137.299 Base-Backbone interact. energy: -1.094 local terms energy: -126.777184 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.389464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.389464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.504499 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.016 local terms energy: -166.585431 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.099 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -612.615113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.615113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.773932 (E_RNA) where: Base-Base interactions energy: -445.303 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.002 local terms energy: -168.014898 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -605.237721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472857 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.001 local terms energy: -166.400235 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -589.612872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.150396 (E_RNA) where: Base-Base interactions energy: -431.570 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.001 local terms energy: -158.579760 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.679 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: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -578.584290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.584290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780742 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.123 local terms energy: -150.886230 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -573.180485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438326 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.001 local terms energy: -139.994711 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -571.776055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865172 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.010 local terms energy: -154.391992 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.235 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -571.052616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351470 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.165 local terms energy: -153.360334 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -556.090283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651540 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.037 local terms energy: -145.855612 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -481.652304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.652304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.255875 (E_RNA) where: Base-Base interactions energy: -375.219 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.572 local terms energy: -107.464637 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -610.748135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.748135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.918500 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.456 local terms energy: -169.398984 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.998 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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -606.886925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.886925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.093329 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.289 local terms energy: -160.268733 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -605.644048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.644048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959769 (E_RNA) where: Base-Base interactions energy: -440.672 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.001 local terms energy: -165.433619 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -591.817626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013001 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.156 local terms energy: -159.646035 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -48.457 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: 247 Temperature: 1.100000 Total energy: -583.824073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084322 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.124 local terms energy: -154.191384 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -578.098257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518971 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.008 local terms energy: -156.825659 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -570.367636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807331 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.048 local terms energy: -149.967086 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.059 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: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -542.632420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.632420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073061 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.003 local terms energy: -137.668712 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -564.271632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.271632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.509730 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.011 local terms energy: -142.494017 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -491.190770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.190770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.296432 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -132.090 Base-Backbone interact. energy: -1.635 local terms energy: -133.979661 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -613.523602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.523602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.693026 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.001 local terms energy: -162.903057 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -51.570 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: 248 Temperature: 0.950000 Total energy: -609.595333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.909011 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.257 local terms energy: -170.340832 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.416 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -600.491508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575177 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.041 local terms energy: -161.648308 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -590.620713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.757535 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.002 local terms energy: -155.468929 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.927 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -583.415376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.415376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.900918 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -152.498980 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -48.285 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -576.227760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458094 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.002 local terms energy: -144.583372 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -566.026713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157815 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.052 local terms energy: -139.834355 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -572.328121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.809995 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.003 local terms energy: -145.870392 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -567.970542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.970542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.127259 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -161.177 Base-Backbone interact. energy: 0.048 local terms energy: -141.207204 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -499.966432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.966432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.264634 (E_RNA) where: Base-Base interactions energy: -382.626 where: short stacking energy: -139.999 Base-Backbone interact. energy: 1.800 local terms energy: -119.439165 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -39.271 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: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -607.365595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.365595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.462839 (E_RNA) where: Base-Base interactions energy: -436.237 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.005 local terms energy: -171.220790 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.755 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -601.396018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.396018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808705 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.004 local terms energy: -164.812228 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -601.235578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.235578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.318407 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.001 local terms energy: -160.071512 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -49.394 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -593.552006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837030 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.486 local terms energy: -167.056838 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -589.857060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.857060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242716 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.012 local terms energy: -153.147202 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -577.061858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.476868 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.792 local terms energy: -145.747267 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -48.714 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -564.349390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.349390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.904012 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.168 local terms energy: -136.634629 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -559.647806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192252 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.005 local terms energy: -144.317591 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.422 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -561.921431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.921431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439687 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.166 local terms energy: -146.385966 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -497.299529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.299529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.033158 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -143.455 Base-Backbone interact. energy: 0.656 local terms energy: -119.703968 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -613.445098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.445098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.760157 (E_RNA) where: Base-Base interactions energy: -444.814 where: short stacking energy: -177.995 Base-Backbone interact. energy: -0.001 local terms energy: -168.945705 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -605.871465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.871465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.054739 (E_RNA) where: Base-Base interactions energy: -448.872 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.000 local terms energy: -157.182604 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -601.779240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907989 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.000 local terms energy: -160.907484 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -587.243973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338201 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.001 local terms energy: -149.304700 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -48.788 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: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.776573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.776573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.880154 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.000 local terms energy: -155.009904 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -49.702 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -587.634802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910199 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.007 local terms energy: -159.514837 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -561.315296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.171563 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.003 local terms energy: -154.373313 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -567.071941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434223 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.000 local terms energy: -146.172075 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -563.299691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928789 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.002 local terms energy: -137.564680 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -490.358230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.087017 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.785 local terms energy: -137.040842 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -612.435180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.435180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.844402 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.122 local terms energy: -164.908422 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -603.201970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381721 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.001 local terms energy: -158.894399 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -49.757 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: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -597.898125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.177895 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.000 local terms energy: -165.263096 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -589.427595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.642306 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.004 local terms energy: -155.857565 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.267421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433802 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.005 local terms energy: -156.917036 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -568.046515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.046515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357233 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.156 local terms energy: -138.239077 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -584.986970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982165 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.003 local terms energy: -159.999134 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.995 (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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -567.391459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.500420 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.166 local terms energy: -148.424478 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -544.697454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.697454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.137755 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.150 local terms energy: -132.563058 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -48.662 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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -493.083686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.840852 (E_RNA) where: Base-Base interactions energy: -359.657 where: short stacking energy: -136.360 Base-Backbone interact. energy: 0.209 local terms energy: -134.393054 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -36.937 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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -611.815708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.815708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.002292 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -170.449 Base-Backbone interact. energy: 0.277 local terms energy: -168.945784 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -602.323594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600417 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.435 local terms energy: -170.047484 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -597.810306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840023 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.122 local terms energy: -159.300606 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.561 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -588.368969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.944579 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.001 local terms energy: -153.182818 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -573.184820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796538 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.403 local terms energy: -149.463189 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.425 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -575.085684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713917 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.046 local terms energy: -146.218450 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.811 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -580.408168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.408168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.713033 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.001 local terms energy: -145.097811 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.275 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -567.340328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.340328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.562485 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.126 local terms energy: -144.687846 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -49.456 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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -553.285923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.285923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713225 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.005 local terms energy: -145.194479 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.962 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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -498.736970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.736970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851817 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.892 local terms energy: -134.929541 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -37.180 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -615.885575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.885575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.192584 (E_RNA) where: Base-Base interactions energy: -449.950 where: short stacking energy: -178.488 Base-Backbone interact. energy: -0.001 local terms energy: -166.494631 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -602.992471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.992471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148037 (E_RNA) where: Base-Base interactions energy: -451.084 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.290 local terms energy: -152.386376 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -601.428979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519087 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.001 local terms energy: -165.774569 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -581.192126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420241 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -153.694163 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -578.647422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.889101 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.001 local terms energy: -158.377521 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -47.948 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -574.946435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356146 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.206 local terms energy: -157.100939 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -573.920535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170466 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.012 local terms energy: -145.773297 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -558.106315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.106315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352901 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.002 local terms energy: -148.708909 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -47.179 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -559.124090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.124090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565108 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.002 local terms energy: -147.282367 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.783 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -510.094667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.094667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.719168 (E_RNA) where: Base-Base interactions energy: -385.627 where: short stacking energy: -144.734 Base-Backbone interact. energy: -0.856 local terms energy: -124.235560 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -612.461225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508959 (E_RNA) where: Base-Base interactions energy: -454.951 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.001 local terms energy: -158.008704 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -602.973009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138256 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.057 local terms energy: -163.816419 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -52.661 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -594.383396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549803 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.010 local terms energy: -151.812869 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.935 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: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -588.213266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931222 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.122 local terms energy: -156.277361 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -50.315 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -577.477373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.737814 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.282 local terms energy: -148.068071 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -568.949530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.417454 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.004 local terms energy: -155.331756 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -575.871264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.871264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255139 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.047 local terms energy: -142.255285 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -567.921631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.921631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258956 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.003 local terms energy: -142.998245 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.639 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: 254 Temperature: 1.300000 Total energy: -553.170066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868465 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.015 local terms energy: -148.984069 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -49.613 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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -494.036168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.036168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.391143 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -134.374 Base-Backbone interact. energy: 1.504 local terms energy: -136.241853 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -603.624353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.686464 (E_RNA) where: Base-Base interactions energy: -445.447 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.001 local terms energy: -158.238582 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -607.279995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.279995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363079 (E_RNA) where: Base-Base interactions energy: -448.447 where: short stacking energy: -177.011 Base-Backbone interact. energy: -0.002 local terms energy: -158.914413 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -51.648 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -597.106681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.106681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.347634 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.239 local terms energy: -163.521796 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -590.827816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924907 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.009 local terms energy: -155.371267 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -581.735366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093808 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.004 local terms energy: -158.143007 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.883 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: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -575.195770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509915 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.283 local terms energy: -149.405908 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -560.376976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.376976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951819 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.007 local terms energy: -154.532525 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -50.106 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -560.669980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.669980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.131785 (E_RNA) where: Base-Base interactions energy: -405.755 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.001 local terms energy: -155.375680 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -548.307489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.685861 (E_RNA) where: Base-Base interactions energy: -416.299 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.043 local terms energy: -132.343333 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -46.765 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -500.627164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.627164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.309975 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -135.264 Base-Backbone interact. energy: 1.166 local terms energy: -132.061648 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -42.562 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -618.146144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.146144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.241627 (E_RNA) where: Base-Base interactions energy: -450.614 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.005 local terms energy: -167.623093 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -51.130 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: 256 Temperature: 0.950000 Total energy: -603.263184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365664 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.003 local terms energy: -163.689450 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -48.485 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -597.424304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.424304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814128 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -171.235 Base-Backbone interact. energy: 0.289 local terms energy: -163.961700 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -585.478923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.478923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649033 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -159.880 Base-Backbone interact. energy: 1.353 local terms energy: -166.278289 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -587.252286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.252286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767873 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.165 local terms energy: -157.127461 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.598 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -569.105455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.223979 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.001 local terms energy: -145.399966 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -50.482 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: 256 Temperature: 1.200000 Total energy: -569.566794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.566794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867706 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.000 local terms energy: -156.440721 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -548.430842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.430842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643651 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.002 local terms energy: -135.137166 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -50.078 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -560.209545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.209545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494509 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.002 local terms energy: -136.278235 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -47.947 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -490.873398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.873398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.474478 (E_RNA) where: Base-Base interactions energy: -368.292 where: short stacking energy: -135.684 Base-Backbone interact. energy: 0.510 local terms energy: -127.692322 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.992554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.992554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.165451 (E_RNA) where: Base-Base interactions energy: -439.237 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.001 local terms energy: -170.927731 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.096 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -608.661917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.661917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757153 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.041 local terms energy: -163.150184 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -51.868 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -595.486862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640732 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.239 local terms energy: -165.683386 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -586.220817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599673 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.003 local terms energy: -150.908816 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.822 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -575.432607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840056 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.010 local terms energy: -143.486562 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -46.451 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -574.828090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392355 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.123 local terms energy: -155.682254 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -567.144919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.144919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517399 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.067 local terms energy: -142.449855 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -553.354147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423582 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.239 local terms energy: -140.239211 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -533.589472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.589472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982236 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.075 local terms energy: -131.543278 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -521.212075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.212075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749038 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -142.827 Base-Backbone interact. energy: 1.088 local terms energy: -135.220877 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -609.998088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.302690 (E_RNA) where: Base-Base interactions energy: -447.496 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.290 local terms energy: -162.515816 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -593.295528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.295528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527117 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.001 local terms energy: -156.636288 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -600.779591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.132612 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.165 local terms energy: -164.308543 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -583.635064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.635064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749460 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.001 local terms energy: -157.847860 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -49.719 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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -589.966222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094906 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.041 local terms energy: -158.667393 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -583.229548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389931 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.044 local terms energy: -145.804325 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -51.324 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -576.751114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.751114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.051109 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.001 local terms energy: -160.391220 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.057 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: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -565.159805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.159805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562264 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.035 local terms energy: -148.485270 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.385 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -511.267470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.848363 (E_RNA) where: Base-Base interactions energy: -385.545 where: short stacking energy: -140.033 Base-Backbone interact. energy: -1.517 local terms energy: -124.786884 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -534.895730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.895730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.464672 (E_RNA) where: Base-Base interactions energy: -404.697 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.001 local terms energy: -132.982273 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -611.059345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.266598 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.001 local terms energy: -165.849659 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -600.563041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635368 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.000 local terms energy: -159.386684 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -48.358 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: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -601.963519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096040 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.004 local terms energy: -157.811696 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -589.956923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210351 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.003 local terms energy: -152.867065 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -52.045 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: 259 Temperature: 1.100000 Total energy: -584.045133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.045133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657600 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.005 local terms energy: -161.306423 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -49.649 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -564.497787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.497787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870139 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.217 local terms energy: -150.050139 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -574.350286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.512868 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.095 local terms energy: -142.390458 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -569.615924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039451 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.001 local terms energy: -156.966531 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -509.979537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.979537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.663692 (E_RNA) where: Base-Base interactions energy: -379.462 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.495 local terms energy: -131.271143 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -538.159518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.159518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.627980 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.001 local terms energy: -145.936728 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.711 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -604.190446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.190446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.373869 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.003 local terms energy: -166.149639 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -592.381248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.381248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577195 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.001 local terms energy: -151.326425 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.241 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -594.437832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.437832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961770 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.000 local terms energy: -161.888673 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.103 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -596.781397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040697 (E_RNA) where: Base-Base interactions energy: -441.922 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.001 local terms energy: -155.117305 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.840 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -591.807478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.807478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108109 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.002 local terms energy: -156.825409 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.524 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: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.154401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478318 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -148.956891 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -570.482548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.993250 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.002 local terms energy: -153.745263 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.911 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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -567.687364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945537 (E_RNA) where: Base-Base interactions energy: -419.069 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.006 local terms energy: -148.870081 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -46.943 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -547.095510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.095510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.424914 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.020 local terms energy: -141.052496 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.347 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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -499.399000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.399000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.564605 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -141.112 Base-Backbone interact. energy: 1.854 local terms energy: -127.929518 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -605.960109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.960109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094322 (E_RNA) where: Base-Base interactions energy: -447.453 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.003 local terms energy: -158.638375 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -601.637900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098379 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.001 local terms energy: -161.507873 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -594.710899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.710899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798841 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.003 local terms energy: -157.873973 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -589.765485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145296 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.006 local terms energy: -149.196441 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.150 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: 261 Temperature: 1.100000 Total energy: -578.659089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.659089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015572 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.000 local terms energy: -158.790580 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.245 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -583.754084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945593 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.008 local terms energy: -155.165084 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -572.241867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.241867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529401 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.003 local terms energy: -159.225925 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -551.079026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.507104 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -144.005 Base-Backbone interact. energy: -0.006 local terms energy: -153.219260 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -47.563 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: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -565.283544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.478414 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.012 local terms energy: -145.944153 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.877 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -479.803916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.803916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.314612 (E_RNA) where: Base-Base interactions energy: -356.014 where: short stacking energy: -126.764 Base-Backbone interact. energy: -0.975 local terms energy: -125.325611 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -612.021268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.021268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.450416 (E_RNA) where: Base-Base interactions energy: -451.735 where: short stacking energy: -179.257 Base-Backbone interact. energy: -0.616 local terms energy: -160.099224 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -599.745869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.922075 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.001 local terms energy: -157.941391 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -598.803463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045656 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.003 local terms energy: -159.828569 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -51.771 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -584.115571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.551851 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.000 local terms energy: -158.192344 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -588.645903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.978484 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.001 local terms energy: -149.827333 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -49.778 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -580.484871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.484871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758960 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.002 local terms energy: -160.703165 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -557.815185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555848 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.242 local terms energy: -146.495328 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.625 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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -565.168871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.168871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854386 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.158 local terms energy: -142.140995 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -569.169463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.497413 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.002 local terms energy: -148.198912 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.139 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: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -482.716764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.716764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.912347 (E_RNA) where: Base-Base interactions energy: -356.614 where: short stacking energy: -126.002 Base-Backbone interact. energy: -1.061 local terms energy: -126.786152 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -606.136964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.136964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.385595 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.041 local terms energy: -164.240892 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -601.436446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640207 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.000 local terms energy: -166.469863 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -49.025 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: 263 Temperature: 1.000000 Total energy: -598.313931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.313931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.643220 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -166.563 Base-Backbone interact. energy: 0.890 local terms energy: -165.830486 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -596.726597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.136063 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.007 local terms energy: -157.806168 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.576 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: 263 Temperature: 1.100000 Total energy: -582.242910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518920 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -166.586 Base-Backbone interact. energy: 1.096 local terms energy: -152.602084 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.761 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -554.454047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689365 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.290 local terms energy: -130.603903 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -569.451650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.451650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.708512 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.000 local terms energy: -152.740565 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -561.204927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.706677 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.002 local terms energy: -140.472626 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -560.893640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519503 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.282 local terms energy: -143.631917 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -502.075412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.075412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026759 (E_RNA) where: Base-Base interactions energy: -363.706 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.229 local terms energy: -142.653831 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -605.141550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.141550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.807169 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.001 local terms energy: -161.053159 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.024 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: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -598.312873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.312873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427691 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.001 local terms energy: -155.894085 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.576 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: 264 Temperature: 1.000000 Total energy: -599.819598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184006 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.001 local terms energy: -160.394965 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -583.926117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985984 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.003 local terms energy: -150.703635 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -576.669957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.669957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266934 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.020 local terms energy: -147.409726 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.793 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -573.021208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333255 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.006 local terms energy: -144.505561 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.057 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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -583.592646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.592646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804708 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.007 local terms energy: -153.046145 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -551.335494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844318 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.018 local terms energy: -140.432927 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -48.009 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -542.665414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.665414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.143038 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.003 local terms energy: -129.188623 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -47.683 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -488.577196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.329175 (E_RNA) where: Base-Base interactions energy: -364.315 where: short stacking energy: -134.916 Base-Backbone interact. energy: 5.939 local terms energy: -132.037604 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -601.174493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.174493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357813 (E_RNA) where: Base-Base interactions energy: -441.176 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.003 local terms energy: -160.178551 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -603.929607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.929607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064218 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.004 local terms energy: -164.988103 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.306932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.306932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512231 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.000 local terms energy: -164.791957 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.058 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.256758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421159 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.003 local terms energy: -160.670773 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -50.451 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -572.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101106 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.122 local terms energy: -156.429696 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -47.484 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -577.928473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.928473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012526 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.016 local terms energy: -150.875486 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.149 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -568.453704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.453704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804508 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.010 local terms energy: -144.158069 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -46.650 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -545.282622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.536330 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.008 local terms energy: -132.143060 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -45.485 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -540.018733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.018733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.423321 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.008 local terms energy: -131.359497 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -48.658 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: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -505.327336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.327336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.804442 (E_RNA) where: Base-Base interactions energy: -366.853 where: short stacking energy: -135.606 Base-Backbone interact. energy: -0.075 local terms energy: -139.876290 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -38.360 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -607.117570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.117570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.273628 (E_RNA) where: Base-Base interactions energy: -445.067 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.044 local terms energy: -162.163246 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -598.975051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385961 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.000 local terms energy: -155.197175 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -587.717466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297831 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -167.284 Base-Backbone interact. energy: 0.147 local terms energy: -154.467067 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -594.418490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.418490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736131 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.004 local terms energy: -158.666400 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -583.580408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.580408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652531 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.158 local terms energy: -160.000483 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -578.614954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780817 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.042 local terms energy: -145.484481 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -566.610505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.610505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.115734 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.000 local terms energy: -148.824787 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.994 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -544.799540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.799540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.953509 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.172 local terms energy: -128.834660 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -45.896 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -551.026929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332550 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.003 local terms energy: -136.109790 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.777 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -494.820160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.820160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.297600 (E_RNA) where: Base-Base interactions energy: -377.284 where: short stacking energy: -143.553 Base-Backbone interact. energy: 1.362 local terms energy: -121.687973 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -607.331178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.331178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487970 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -173.843 Base-Backbone interact. energy: 0.216 local terms energy: -164.427095 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.748 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -592.446213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.446213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528279 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.000 local terms energy: -163.700544 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -47.794 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -601.797471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.797471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.993970 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.043 local terms energy: -160.910885 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -591.464238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.624594 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.240 local terms energy: -155.878626 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.279 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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -576.294036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.504353 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.002 local terms energy: -151.882523 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -575.202671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.202671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.553034 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.001 local terms energy: -146.661404 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -577.461523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.461523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570798 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.215 local terms energy: -155.682347 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.371 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -560.585281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.844902 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -140.574942 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.773 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: 267 Temperature: 1.300000 Total energy: -537.480355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.480355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.704894 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.018 local terms energy: -119.673241 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -491.512552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.512552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.929330 (E_RNA) where: Base-Base interactions energy: -363.095 where: short stacking energy: -140.658 Base-Backbone interact. energy: 0.283 local terms energy: -133.117570 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.053775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.130978 (E_RNA) where: Base-Base interactions energy: -445.267 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.185 local terms energy: -158.678836 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -602.981590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.981590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.627965 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.002 local terms energy: -168.797520 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.899 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: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -594.441032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910285 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.803079 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -595.421473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505226 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.013 local terms energy: -149.972814 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -590.077101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167105 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.545815 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -51.110 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -592.347424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455312 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.001 local terms energy: -156.498412 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -576.547042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119531 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.000 local terms energy: -145.509768 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -556.126561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.126561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474740 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.010 local terms energy: -130.569362 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -531.748107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.748107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351146 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.004 local terms energy: -138.350069 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -505.229783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.229783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.871667 (E_RNA) where: Base-Base interactions energy: -381.047 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.394 local terms energy: -124.431072 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -40.228 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: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -601.384846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.647554 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -164.885324 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -613.592891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.592891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692516 (E_RNA) where: Base-Base interactions energy: -449.538 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.001 local terms energy: -164.154172 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -596.080423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.080423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299802 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.002 local terms energy: -165.753784 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.867 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: 269 Temperature: 1.050000 Total energy: -584.401683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.670976 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.002 local terms energy: -149.878104 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.251 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.671979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695758 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.001 local terms energy: -146.876379 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.156 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -580.209339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.401346 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.431 local terms energy: -146.154579 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -565.599044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.599044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102854 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.002 local terms energy: -140.408737 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -565.472323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.936772 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.003 local terms energy: -145.083800 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.265 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: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -523.423608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.423608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636804 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.310 local terms energy: -139.377460 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -505.889580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.889580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.242535 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.021 local terms energy: -119.105360 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -38.238 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.533263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.533263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.805160 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.043 local terms energy: -170.539484 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -598.693381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.693381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.788263 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.001 local terms energy: -157.994826 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -48.903 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: 270 Temperature: 1.000000 Total energy: -598.790073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123089 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.009 local terms energy: -155.733398 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -582.951718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.951718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215689 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.000 local terms energy: -151.584337 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -588.829277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.829277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842833 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.001 local terms energy: -162.682447 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -52.067 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -578.864082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.328170 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.002 local terms energy: -142.035099 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -579.661766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315809 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.486 local terms energy: -152.325056 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -562.729971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.729971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.856973 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.001 local terms energy: -147.454783 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.154 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -519.453104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.453104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951903 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -138.670 Base-Backbone interact. energy: -0.001 local terms energy: -134.043555 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -44.474 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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -473.785467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.785467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.008087 (E_RNA) where: Base-Base interactions energy: -357.850 where: short stacking energy: -126.739 Base-Backbone interact. energy: -0.447 local terms energy: -117.711167 where: bonds (distance) C4'-P energy: -7.611 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -613.077827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.077827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.268195 (E_RNA) where: Base-Base interactions energy: -450.103 where: short stacking energy: -175.977 Base-Backbone interact. energy: -0.001 local terms energy: -163.163802 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.503 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: 271 Temperature: 0.950000 Total energy: -604.243799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.243799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458546 (E_RNA) where: Base-Base interactions energy: -435.539 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.002 local terms energy: -168.917956 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -50.290 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: 271 Temperature: 1.000000 Total energy: -596.367738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436913 (E_RNA) where: Base-Base interactions energy: -446.358 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.043 local terms energy: -150.035924 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -600.798754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.066303 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.000 local terms energy: -167.441777 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -575.480496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771321 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.002 local terms energy: -147.852165 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.902 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -579.940051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.940051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188798 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.008 local terms energy: -148.126108 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -568.440254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850232 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.587 local terms energy: -147.971037 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -569.536187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919421 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.061 local terms energy: -144.967744 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -544.438218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.438218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.640649 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.003 local terms energy: -135.367248 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -46.505 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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -485.544667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.544667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.035007 (E_RNA) where: Base-Base interactions energy: -374.521 where: short stacking energy: -133.490 Base-Backbone interact. energy: -1.191 local terms energy: -111.323000 where: bonds (distance) C4'-P energy: -6.837 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -610.285291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.285291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.459639 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.000 local terms energy: -166.857278 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.705 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: 272 Temperature: 0.950000 Total energy: -607.010414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.228228 (E_RNA) where: Base-Base interactions energy: -445.718 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.161 local terms energy: -161.348736 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.775 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -601.416176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.416176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879185 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.005 local terms energy: -163.610708 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -51.813 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -588.596830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827947 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.122 local terms energy: -161.037724 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.556 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -577.638654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116551 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.157 local terms energy: -160.377449 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -579.268844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698180 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.012 local terms energy: -150.836693 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -570.012018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.012018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393508 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.004 local terms energy: -157.955413 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.482 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -558.153786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.153786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.502308 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -160.090 Base-Backbone interact. energy: 0.756 local terms energy: -147.715935 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -546.645722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.645722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.889788 (E_RNA) where: Base-Base interactions energy: -413.235 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.001 local terms energy: -133.653653 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -45.502 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -481.476792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.476792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.009036 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -128.928 Base-Backbone interact. energy: -0.075 local terms energy: -123.901296 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -606.260389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.260389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307281 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.002 local terms energy: -165.579639 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -52.953 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -602.480328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.660022 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.002 local terms energy: -155.454890 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.230 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -597.368113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.870697 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.122 local terms energy: -160.045793 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -595.953899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251827 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.001 local terms energy: -156.884733 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -47.720 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -581.929255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.080188 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.007 local terms energy: -150.038867 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.880 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: 273 Temperature: 1.150000 Total energy: -576.149272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.149272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.616055 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.005 local terms energy: -146.998289 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -575.318749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.318749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667431 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.126 local terms energy: -148.169997 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -556.115188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.115188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.691332 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.015 local terms energy: -137.342961 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -48.414 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -552.915289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.915289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.170560 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.241 local terms energy: -143.082743 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -494.982236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.982236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.838777 (E_RNA) where: Base-Base interactions energy: -358.443 where: short stacking energy: -134.355 Base-Backbone interact. energy: 1.233 local terms energy: -138.628648 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -40.343 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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -608.505580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.505580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844892 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.001 local terms energy: -168.545658 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.515 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: 274 Temperature: 0.950000 Total energy: -612.544553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.544553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.821403 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -174.304 Base-Backbone interact. energy: -0.001 local terms energy: -167.399159 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.888 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: 274 Temperature: 1.000000 Total energy: -602.975340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.975340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.043824 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.002 local terms energy: -169.758768 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.039 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: 274 Temperature: 1.050000 Total energy: -588.316542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.619689 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -169.398 Base-Backbone interact. energy: 1.523 local terms energy: -158.379515 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -581.414924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.414924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.835770 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.007 local terms energy: -152.140174 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -572.878836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.132869 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.611 local terms energy: -149.135992 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -571.649929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.002696 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.004 local terms energy: -135.359125 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -574.996470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.996470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.303968 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.005 local terms energy: -154.473112 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -508.105439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.105439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.299418 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -139.485 Base-Backbone interact. energy: 0.691 local terms energy: -131.776138 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.194 (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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -533.115537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.115537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.642610 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.002 local terms energy: -130.156797 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -43.374 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.270193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.270193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.331941 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.007 local terms energy: -167.912967 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -52.457 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -594.449460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.449460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.574218 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.280 local terms energy: -157.011979 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -601.225585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.225585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597420 (E_RNA) where: Base-Base interactions energy: -439.123 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.041 local terms energy: -162.433261 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -51.419 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -578.137797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.544369 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.001 local terms energy: -152.937409 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -582.101397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502753 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.003 local terms energy: -154.378711 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -577.911364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.315122 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.145 local terms energy: -152.436615 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.221 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -565.986707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.986707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.149306 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.003 local terms energy: -148.694107 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -562.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.056678 (E_RNA) where: Base-Base interactions energy: -405.975 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.002 local terms energy: -157.079777 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -481.640108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.640108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.117655 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.033 local terms energy: -120.332442 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -531.641039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.641039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.172933 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.092 local terms energy: -135.857656 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -611.116992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.116992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.568851 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.001 local terms energy: -166.619937 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.678339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155458 (E_RNA) where: Base-Base interactions energy: -441.445 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.001 local terms energy: -162.709417 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -590.100061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290752 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.125 local terms energy: -155.860077 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -51.145 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: 276 Temperature: 1.050000 Total energy: -589.571345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773679 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.000 local terms energy: -151.267081 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -592.005623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.039625 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.001 local terms energy: -163.459491 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.727 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: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -587.223131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544103 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.253 local terms energy: -146.033149 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -568.131554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408759 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.008 local terms energy: -147.698630 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -45.501 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: 276 Temperature: 1.250000 Total energy: -564.416909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.416909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.147844 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.001 local terms energy: -150.540691 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -551.035594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.035594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.278634 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.002 local terms energy: -128.085445 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -9.268 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -472.542645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.542645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.010895 (E_RNA) where: Base-Base interactions energy: -349.042 where: short stacking energy: -125.267 Base-Backbone interact. energy: 2.216 local terms energy: -130.184628 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -614.699525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.699525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.968432 (E_RNA) where: Base-Base interactions energy: -441.799 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.050 local terms energy: -173.184893 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -597.443452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.665265 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.723 local terms energy: -159.965988 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -595.702805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814043 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.000 local terms energy: -157.969559 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -50.653 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -600.560062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888428 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.042 local terms energy: -160.689315 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.110 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: 277 Temperature: 1.100000 Total energy: -594.908767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148756 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.000 local terms energy: -156.829465 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.667 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -576.962921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243794 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.002 local terms energy: -147.200581 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -576.255316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320813 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.036 local terms energy: -156.293555 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.909 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -543.104689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.104689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.154663 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.086 local terms energy: -130.274369 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -558.816886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.970795 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.001 local terms energy: -150.318565 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -486.010179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.010179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.730652 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -130.028 Base-Backbone interact. energy: 0.912 local terms energy: -124.952908 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -610.843161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.157733 (E_RNA) where: Base-Base interactions energy: -439.517 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.005 local terms energy: -172.626112 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -608.600298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.600298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808738 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.015 local terms energy: -166.662469 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -595.213185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.213185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.427770 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.295 local terms energy: -159.247368 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -52.555 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -588.425949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.425949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.570280 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.001 local terms energy: -163.064569 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.203 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -581.613387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.613387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875995 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.240 local terms energy: -155.754438 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -575.582544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650249 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.001 local terms energy: -145.939600 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.824 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -574.461889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193817 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.006 local terms energy: -156.400386 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -543.888262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.888262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974906 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.004 local terms energy: -140.530695 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -45.353 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -491.376494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.376494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.760927 (E_RNA) where: Base-Base interactions energy: -368.697 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.110 local terms energy: -123.954224 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 1.384 (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: 278 Temperature: 1.350000 Total energy: -548.901335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.901335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062808 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.002 local terms energy: -137.241916 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.353 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.874917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.874917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970374 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.240 local terms energy: -175.253008 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -596.288543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.288543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517748 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.001 local terms energy: -159.726267 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -608.143133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.143133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.257438 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.001 local terms energy: -168.195715 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -52.051 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -606.929208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.929208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182948 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.052 local terms energy: -163.183398 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -48.066 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: 279 Temperature: 1.100000 Total energy: -580.014697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464937 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.241 local terms energy: -154.413905 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -585.280476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.454159 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.159 local terms energy: -154.024920 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.046 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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -560.317266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.522129 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.284 local terms energy: -142.555217 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -50.024 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -560.791029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.791029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.968908 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.001 local terms energy: -140.630740 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -51.529 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -500.743561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.743561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.725702 (E_RNA) where: Base-Base interactions energy: -388.334 where: short stacking energy: -142.251 Base-Backbone interact. energy: 2.890 local terms energy: -116.281815 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -560.507183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.507183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.697176 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.243 local terms energy: -150.022382 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -45.757 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -616.248750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.248750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.337358 (E_RNA) where: Base-Base interactions energy: -451.504 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.042 local terms energy: -164.893246 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -602.209429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.209429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.387554 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.123 local terms energy: -163.003606 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -611.222724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.222724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310584 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.000 local terms energy: -169.460379 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -603.628945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.628945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936699 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.212 local terms energy: -165.616054 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -579.575131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.813508 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.662 local terms energy: -150.978897 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -585.404017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.404017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661209 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.488 local terms energy: -156.747085 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -572.886511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.629275 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.001 local terms energy: -150.363956 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -556.269596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.269596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479609 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.000 local terms energy: -138.094209 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -46.464 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: 280 Temperature: 1.300000 Total energy: -571.726979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283626 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.018 local terms energy: -158.835411 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.251 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -481.090969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.090969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.651845 (E_RNA) where: Base-Base interactions energy: -350.985 where: short stacking energy: -129.882 Base-Backbone interact. energy: -0.326 local terms energy: -132.340427 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.397 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -611.683620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.683620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142799 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.000 local terms energy: -168.055279 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.111485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.350979 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.004 local terms energy: -161.529721 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -595.551443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112202 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.000 local terms energy: -152.241743 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -574.534205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.740959 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.045 local terms energy: -149.577108 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.145 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -586.847059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965988 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.009 local terms energy: -157.122779 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -50.089 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: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -578.660026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033253 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.002 local terms energy: -152.392652 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.640 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -578.585076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.585076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.853450 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.008 local terms energy: -150.562026 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -50.355 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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -576.429186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.429186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536387 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.280 local terms energy: -143.900806 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -51.105 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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -554.543802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.543802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.134141 (E_RNA) where: Base-Base interactions energy: -404.113 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.001 local terms energy: -151.019844 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.072 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -465.700616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.700616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.247842 (E_RNA) where: Base-Base interactions energy: -343.473 where: short stacking energy: -124.762 Base-Backbone interact. energy: -0.090 local terms energy: -126.684093 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -605.513688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579962 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.045 local terms energy: -165.726809 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -600.014242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.014242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199893 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.184 local terms energy: -164.605847 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -595.082586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197049 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.000 local terms energy: -156.351851 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -50.602 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -586.734642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856418 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.001 local terms energy: -158.181955 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -48.757 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: 282 Temperature: 1.100000 Total energy: -575.106638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526160 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.028 local terms energy: -150.663122 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -576.707719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778195 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.002 local terms energy: -139.964720 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -48.628 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -564.251365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247368 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.001 local terms energy: -157.385745 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -563.935651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.935651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.080390 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.004 local terms energy: -144.086059 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -559.284586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044048 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.002 local terms energy: -142.349059 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -47.274 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -455.729890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.729890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.203217 (E_RNA) where: Base-Base interactions energy: -341.912 where: short stacking energy: -127.826 Base-Backbone interact. energy: 1.280 local terms energy: -118.571027 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 3.473 (S_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: 283 Temperature: 0.900000 Total energy: -601.286778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500916 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.003 local terms energy: -164.608387 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.752 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -587.497521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880411 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.000 local terms energy: -153.716495 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -600.378036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.378036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496291 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.001 local terms energy: -157.330116 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.539 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: 283 Temperature: 1.050000 Total energy: -593.784715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993654 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.001 local terms energy: -151.592098 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -573.902127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090365 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.131 local terms energy: -149.792788 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -577.548438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768438 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.004 local terms energy: -151.328673 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.795 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -558.047968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.170404 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.005 local terms energy: -142.235620 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -545.398524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.611997 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.043 local terms energy: -129.981236 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -554.916210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.916210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148660 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -136.339631 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -480.698742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.698742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.460319 (E_RNA) where: Base-Base interactions energy: -351.130 where: short stacking energy: -134.501 Base-Backbone interact. energy: 0.694 local terms energy: -134.024372 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -39.725 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: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -606.646196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.694447 (E_RNA) where: Base-Base interactions energy: -444.717 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.001 local terms energy: -161.976662 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -592.120691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228914 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.006 local terms energy: -152.939962 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.189 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.271714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487944 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.000 local terms energy: -159.577536 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -601.857547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.857547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.125793 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.004 local terms energy: -160.503407 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -588.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.110389 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.006 local terms energy: -155.229249 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -576.794869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029029 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.123 local terms energy: -151.487822 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.648 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -562.528147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.943130 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.002 local terms energy: -144.425187 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.515 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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -559.526289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.526289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721635 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.001 local terms energy: -143.915203 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.033 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -563.978272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.978272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315580 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.002 local terms energy: -137.792125 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -474.213746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.213746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.698026 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -135.227 Base-Backbone interact. energy: 0.886 local terms energy: -116.566972 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -38.824 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: 285 Temperature: 0.900000 Total energy: -606.164830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.164830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.345146 (E_RNA) where: Base-Base interactions energy: -450.141 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.001 local terms energy: -156.202668 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -608.867327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.000473 (E_RNA) where: Base-Base interactions energy: -437.189 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.002 local terms energy: -171.809375 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -586.693672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990643 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.003 local terms energy: -154.215200 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -595.254916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.254916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525160 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.123 local terms energy: -156.015639 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -584.126218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.658563 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.213 local terms energy: -156.969475 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -568.674043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513712 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.745554 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -576.141125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.141125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456740 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.531 local terms energy: -145.935841 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.944 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -560.261808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.557164 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.003 local terms energy: -145.367363 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.873 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: 285 Temperature: 1.300000 Total energy: -559.569033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159627 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.370 local terms energy: -152.015051 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -467.888883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.888883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.570591 (E_RNA) where: Base-Base interactions energy: -358.129 where: short stacking energy: -129.060 Base-Backbone interact. energy: 0.087 local terms energy: -110.528220 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -39.573 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.237102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.237102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.522367 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.000 local terms energy: -178.440343 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -612.492217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.492217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.577526 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.002 local terms energy: -170.207770 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.253709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.787946 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.011 local terms energy: -164.664447 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -578.872047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.872047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232626 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.002 local terms energy: -145.017809 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -580.873598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316665 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.287 local terms energy: -153.880418 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -50.108 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -578.785573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326158 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.002 local terms energy: -159.925989 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -579.620435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992715 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.000 local terms energy: -154.704382 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -554.278666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818732 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.002 local terms energy: -134.759326 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.768 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: 286 Temperature: 1.300000 Total energy: -549.834876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.834876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484243 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.005 local terms energy: -145.861363 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -474.281455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.805333 (E_RNA) where: Base-Base interactions energy: -351.618 where: short stacking energy: -125.831 Base-Backbone interact. energy: 0.771 local terms energy: -124.957844 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -610.072515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.072515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297054 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.001 local terms energy: -165.293940 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -603.048678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.048678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.243664 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.006 local terms energy: -159.744350 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -52.698 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -600.579290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.676595 (E_RNA) where: Base-Base interactions energy: -445.623 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.004 local terms energy: -156.381187 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -596.220418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.220418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.429015 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.002 local terms energy: -166.421324 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -48.826 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -576.091307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423178 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.000 local terms energy: -149.223079 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.310 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -578.513150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881865 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.002 local terms energy: -147.225663 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -572.504513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538130 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.290 local terms energy: -144.789644 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.990 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -558.696686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457046 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.013 local terms energy: -142.377390 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.437 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -549.030176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.339514 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.001 local terms energy: -122.206580 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -474.966653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.966653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.868117 (E_RNA) where: Base-Base interactions energy: -347.901 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.172 local terms energy: -127.794721 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -41.410 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -607.225919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.225919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306239 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.001 local terms energy: -162.295131 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.778040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848043 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.049 local terms energy: -165.151312 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -601.827429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.827429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180545 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.003 local terms energy: -163.676036 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -585.791673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.791673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.121168 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.165 local terms energy: -166.720899 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -594.933875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040619 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.003 local terms energy: -158.745212 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -51.254 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: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -568.508881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.508881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025237 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.010 local terms energy: -149.206110 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -47.412 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -564.111643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.111643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.881239 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -154.924 Base-Backbone interact. energy: 0.728 local terms energy: -148.918330 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -567.616992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784662 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.011 local terms energy: -153.331807 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.093 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: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -552.178539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.178539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.585341 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.010 local terms energy: -134.526445 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.853 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -479.023498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.023498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.728759 (E_RNA) where: Base-Base interactions energy: -354.095 where: short stacking energy: -140.130 Base-Backbone interact. energy: 1.726 local terms energy: -129.359420 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 2.705 (S_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: 289 Temperature: 0.900000 Total energy: -611.547382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.547382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.705498 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.002 local terms energy: -168.277074 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -610.319022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.664684 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.000 local terms energy: -166.913621 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -597.410705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301464 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.001 local terms energy: -163.334374 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.891 (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: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -599.904635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.904635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.007356 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.001 local terms energy: -164.483634 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -586.936302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224721 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.004 local terms energy: -165.143407 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -575.646801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015831 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.012 local terms energy: -159.713557 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -569.448049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.448049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556980 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.009 local terms energy: -146.476229 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -556.863338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135343 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.001 local terms energy: -134.784936 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -556.484324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.930425 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.008 local terms energy: -146.052900 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.462 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -485.934951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.934951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346971 (E_RNA) where: Base-Base interactions energy: -370.399 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.408 local terms energy: -115.540159 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -36.614 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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -612.032685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.032685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.066076 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -168.118 Base-Backbone interact. energy: 0.645 local terms energy: -168.104576 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -49.974 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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -601.252219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.252219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477237 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.001 local terms energy: -159.401015 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -604.319029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407729 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.162 local terms energy: -160.314076 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.028 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -599.169481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.169481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370809 (E_RNA) where: Base-Base interactions energy: -438.211 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.002 local terms energy: -161.157003 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.292 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -578.474227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.474227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764992 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -153.544157 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.201 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -571.043597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404718 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.043 local terms energy: -146.976014 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -561.528158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.528158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739710 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.001 local terms energy: -143.466415 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -568.179169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888299 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.010 local terms energy: -145.027794 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -50.234 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: 290 Temperature: 1.300000 Total energy: -569.339871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.339871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715608 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.005 local terms energy: -149.897792 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -503.097892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.097892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.088158 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.926 local terms energy: -139.458362 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -615.766904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.766904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.950621 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.004 local terms energy: -171.526593 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -607.523553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.523553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.676159 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.039 local terms energy: -169.742245 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.505 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: 291 Temperature: 1.000000 Total energy: -602.602323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.602323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911017 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.002 local terms energy: -169.797690 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -597.859708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.023355 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -161.663932 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -52.658 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -575.391068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521315 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.020 local terms energy: -143.217695 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -572.028442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.436484 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.161 local terms energy: -149.389460 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -565.178857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.178857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.547997 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.124 local terms energy: -137.197812 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -594.252842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.314612 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.621396 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -52.581 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: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -563.172579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.172579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509659 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -157.636 Base-Backbone interact. energy: 1.206 local terms energy: -146.120276 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -492.388509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.388509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.788480 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -140.859 Base-Backbone interact. energy: 0.549 local terms energy: -115.445870 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -36.546 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -608.702072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.734506 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.294 local terms energy: -168.598453 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -605.326553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.326553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.380487 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.014 local terms energy: -162.436917 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -607.405548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.405548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.447161 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.020 local terms energy: -164.056017 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -588.105775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.105775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347561 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.006 local terms energy: -160.192541 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -572.584382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.966507 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.461 local terms energy: -148.105199 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -574.443846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.443846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857096 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.291 local terms energy: -148.564863 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -49.663 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: 292 Temperature: 1.200000 Total energy: -567.160523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670454 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.011 local terms energy: -145.846221 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.831 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -567.631102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.130859 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.002 local terms energy: -147.961421 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -558.387464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.042026 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.002 local terms energy: -151.616530 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -487.178589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.178589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663314 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -140.474 Base-Backbone interact. energy: -1.129 local terms energy: -113.065138 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -612.901274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.901274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085387 (E_RNA) where: Base-Base interactions energy: -444.408 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.002 local terms energy: -168.675000 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -608.741338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.741338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.923230 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.023 local terms energy: -164.912214 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.991 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -599.754749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.859615 (E_RNA) where: Base-Base interactions energy: -441.372 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.001 local terms energy: -158.486726 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.947 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: 293 Temperature: 1.050000 Total energy: -592.287585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.287585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.425504 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.003 local terms energy: -151.965062 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -599.558044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.558044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.840781 (E_RNA) where: Base-Base interactions energy: -436.172 where: short stacking energy: -168.064 Base-Backbone interact. energy: 0.240 local terms energy: -163.909063 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -578.853131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.412056 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.002 local terms energy: -158.504589 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -570.624596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746975 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.002 local terms energy: -147.090960 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -566.409490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.409490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.052618 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.005 local terms energy: -158.581579 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -50.745 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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -558.913382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617283 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.003 local terms energy: -142.766009 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -494.159690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.159690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.701080 (E_RNA) where: Base-Base interactions energy: -367.442 where: short stacking energy: -133.308 Base-Backbone interact. energy: -1.302 local terms energy: -128.956859 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 3.541 (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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -610.444853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.444853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524362 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.002 local terms energy: -167.827754 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -50.601 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: 294 Temperature: 0.950000 Total energy: -596.581229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856117 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.004 local terms energy: -163.791396 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -603.143358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.143358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.277465 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.002 local terms energy: -169.638100 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.364 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -583.906695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.906695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058835 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.004 local terms energy: -142.823736 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -590.212759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.342384 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.003 local terms energy: -153.329461 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -578.958842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.321066 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -168.659 Base-Backbone interact. energy: 0.440 local terms energy: -142.657190 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -574.101792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499350 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -161.820 Base-Backbone interact. energy: 0.000 local terms energy: -150.964286 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -559.176830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581297 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -157.301 Base-Backbone interact. energy: 0.702 local terms energy: -138.608849 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.217 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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -565.331890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.331890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.824013 (E_RNA) where: Base-Base interactions energy: -412.909 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.087 local terms energy: -153.350610 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -492.712965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.712965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.469051 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -136.665 Base-Backbone interact. energy: -0.785 local terms energy: -117.765190 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -34.659 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -613.053541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.053541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.321664 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.002 local terms energy: -169.782420 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -607.146172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.223783 (E_RNA) where: Base-Base interactions energy: -446.527 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.041 local terms energy: -160.655322 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -601.136581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.476423 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.002 local terms energy: -159.512871 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.928 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -582.817832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854541 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.002 local terms energy: -155.178629 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.421969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.421969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.964819 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.126 local terms energy: -157.587970 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -51.904 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -579.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.100463 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.001 local terms energy: -156.283276 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.548 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -576.036567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.367464 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.002 local terms energy: -149.983320 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.715 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: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -576.534290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.534290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606722 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.002 local terms energy: -156.024225 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.845 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -567.604541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.604541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610557 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.004 local terms energy: -137.669116 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.956 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -498.482877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.482877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.848741 (E_RNA) where: Base-Base interactions energy: -371.019 where: short stacking energy: -134.691 Base-Backbone interact. energy: 1.154 local terms energy: -128.983844 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -39.236 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -621.260389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.260389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.315338 (E_RNA) where: Base-Base interactions energy: -453.295 where: short stacking energy: -172.504 Base-Backbone interact. energy: -0.239 local terms energy: -167.782232 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.307 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -596.407520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767231 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -170.154 Base-Backbone interact. energy: 0.435 local terms energy: -156.439283 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -591.718018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357752 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.008 local terms energy: -159.543416 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -599.172607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291271 (E_RNA) where: Base-Base interactions energy: -444.113 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.002 local terms energy: -155.639591 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -590.776419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085164 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.003 local terms energy: -158.641713 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.758 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -580.213874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.213874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262843 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.014 local terms energy: -155.898734 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.030 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -578.400586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628269 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.005 local terms energy: -146.749767 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -47.012 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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -569.770173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016461 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.011 local terms energy: -149.673802 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.472 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -563.726451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.726451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138081 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.001 local terms energy: -144.525626 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.446 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: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -492.751390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.751390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.850068 (E_RNA) where: Base-Base interactions energy: -377.989 where: short stacking energy: -139.031 Base-Backbone interact. energy: 2.183 local terms energy: -118.043852 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -613.726171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.726171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.143889 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.003 local terms energy: -169.626259 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -51.179 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -597.726566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.726566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.889040 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.215 local terms energy: -150.646961 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.669 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: 297 Temperature: 1.000000 Total energy: -591.653448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.653448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.003710 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.005 local terms energy: -153.899677 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -585.836564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.836564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219455 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.005 local terms energy: -152.844745 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.212 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -578.048409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258058 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.001 local terms energy: -147.483245 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -576.542619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.692454 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.001 local terms energy: -153.451179 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -579.503440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.503440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.392843 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.170 local terms energy: -164.094805 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -567.463619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767624 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.005 local terms energy: -152.929332 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.742 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -557.485288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115585 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.000 local terms energy: -153.251580 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -488.085618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.085618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.661997 (E_RNA) where: Base-Base interactions energy: -361.790 where: short stacking energy: -131.043 Base-Backbone interact. energy: -0.038 local terms energy: -129.833673 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -617.518248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.518248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.759884 (E_RNA) where: Base-Base interactions energy: -449.931 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.280 local terms energy: -167.549190 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -48.879 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -601.727900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848808 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.124 local terms energy: -162.031001 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -51.505 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -592.840718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018433 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.001 local terms energy: -151.233518 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.653 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -595.152710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.371668 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.002 local terms energy: -156.713269 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -47.341 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -579.639096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.639096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088573 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.001 local terms energy: -148.826213 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -580.261107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995937 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.223 local terms energy: -151.012535 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -572.367003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.628290 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.002 local terms energy: -154.842796 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.185 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -574.636465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.636465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804260 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.042 local terms energy: -150.985210 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -47.660 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -509.493980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.493980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.154537 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.444 local terms energy: -126.779991 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -40.534 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: 298 Temperature: 1.350000 Total energy: -552.737411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.737411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960390 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.008 local terms energy: -142.736417 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.174 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -607.788282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.788282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355455 (E_RNA) where: Base-Base interactions energy: -441.143 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.002 local terms energy: -167.210705 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -608.142501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.142501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.474461 (E_RNA) where: Base-Base interactions energy: -450.678 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.001 local terms energy: -157.795545 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -53.012 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -596.359304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830108 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.001 local terms energy: -163.624771 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -592.062684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.062684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086482 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.021 local terms energy: -149.956805 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -586.763302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.028465 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.004 local terms energy: -158.976790 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -584.602575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.602575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829950 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.003 local terms energy: -149.539716 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -577.523075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790966 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -165.740 Base-Backbone interact. energy: 0.321 local terms energy: -140.292974 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -46.207 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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -571.311890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158112 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.002 local terms energy: -156.419944 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -519.417286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.417286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.805679 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -148.561 Base-Backbone interact. energy: 0.444 local terms energy: -123.857849 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -41.557 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -564.424525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760195 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.005 local terms energy: -145.104048 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.202 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -611.295596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.295596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.572662 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.000 local terms energy: -164.675526 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -602.639936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.639936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.985580 (E_RNA) where: Base-Base interactions energy: -444.307 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.003 local terms energy: -158.848656 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -594.111629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522239 (E_RNA) where: Base-Base interactions energy: -441.838 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.002 local terms energy: -153.338852 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -591.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185702 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -166.740 Base-Backbone interact. energy: 0.328 local terms energy: -156.154020 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -592.541639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889343 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.000 local terms energy: -166.210936 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.809 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -585.535775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249002 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.245 local terms energy: -157.365262 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -562.815540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.815540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052687 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -156.873 Base-Backbone interact. energy: 0.256 local terms energy: -145.968743 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -566.936697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454298 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.002 local terms energy: -140.075093 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.025 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -547.934256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.934256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.875741 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.004 local terms energy: -142.067891 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -498.914825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.914825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.686718 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.105 local terms energy: -131.401499 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -611.822051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.822051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.963507 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.000 local terms energy: -168.356787 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.650 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: 301 Temperature: 0.950000 Total energy: -605.283473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420495 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.013 local terms energy: -158.765728 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -51.797 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -600.728925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.728925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.885682 (E_RNA) where: Base-Base interactions energy: -441.515 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.323 local terms energy: -159.048089 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -588.784405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.784405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004039 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.005 local terms energy: -155.459099 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.178 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -582.774040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.774040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.926000 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.002 local terms energy: -159.930355 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.626 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: 301 Temperature: 1.150000 Total energy: -583.414256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486603 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -167.497 Base-Backbone interact. energy: 0.103 local terms energy: -157.032046 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.600 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -577.486657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860929 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.003 local terms energy: -162.761189 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -48.587 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -561.568928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.568928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.074398 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.002 local terms energy: -146.675337 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.681 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -549.258815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.258815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462843 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.001 local terms energy: -143.268144 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.118 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: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -494.061366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.061366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.323680 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.229 local terms energy: -127.178389 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -609.676793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.676793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109978 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.006 local terms energy: -168.926449 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -604.861491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.861491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175394 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.239 local terms energy: -166.474102 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -607.285470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.285470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.415805 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.011 local terms energy: -174.095090 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -51.692 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -596.754028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.060694 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.001 local terms energy: -160.518697 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -585.724657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113370 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.023 local terms energy: -153.376940 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -581.277964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716988 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.006 local terms energy: -154.843989 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.286 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -575.077878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.077878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725072 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.006 local terms energy: -150.990280 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -564.062225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.062225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283373 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.162 local terms energy: -138.982929 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -49.124 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -547.857189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177952 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.053 local terms energy: -140.424460 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.290 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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -475.508405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.508405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.523566 (E_RNA) where: Base-Base interactions energy: -357.512 where: short stacking energy: -130.702 Base-Backbone interact. energy: -0.168 local terms energy: -123.843109 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -612.174985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.174985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.367258 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.008 local terms energy: -171.205987 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -612.543485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.543485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.721420 (E_RNA) where: Base-Base interactions energy: -446.648 where: short stacking energy: -176.700 Base-Backbone interact. energy: -0.000 local terms energy: -166.072864 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -52.223 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.403154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680832 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.000 local terms energy: -163.317633 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -597.867345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.254235 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.007 local terms energy: -164.624671 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -592.531342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665705 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.001 local terms energy: -155.221677 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -578.423691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.810872 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.447 local terms energy: -147.047755 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -50.895 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -571.956333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.550978 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.003 local terms energy: -146.715768 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -563.459037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108847 (E_RNA) where: Base-Base interactions energy: -410.085 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.002 local terms energy: -154.022598 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -549.822828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.822828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610710 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.005 local terms energy: -138.289748 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.465 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -468.610010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.610010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.433106 (E_RNA) where: Base-Base interactions energy: -358.588 where: short stacking energy: -128.725 Base-Backbone interact. energy: 0.000 local terms energy: -110.845363 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.780704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.780704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.781935 (E_RNA) where: Base-Base interactions energy: -452.376 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.041 local terms energy: -158.364721 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.001 (S_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: 304 Temperature: 0.950000 Total energy: -608.313449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.313449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.476163 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.001 local terms energy: -168.882284 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.915 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -600.460808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.460808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639457 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.002 local terms energy: -158.752744 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -50.947 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -592.828357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949924 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.001 local terms energy: -155.821699 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -579.539469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998849 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.002 local terms energy: -152.117253 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -593.005562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.530962 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.004 local terms energy: -165.864267 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -565.415446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113355 (E_RNA) where: Base-Base interactions energy: -420.861 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.002 local terms energy: -145.250227 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.361 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -553.314720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.568413 (E_RNA) where: Base-Base interactions energy: -415.679 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.149 local terms energy: -137.739752 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -46.416 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -568.690306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391184 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.003 local terms energy: -145.141876 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -505.531569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.531569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.442212 (E_RNA) where: Base-Base interactions energy: -377.580 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.516 local terms energy: -128.346639 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.157503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.157503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584471 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.002 local terms energy: -169.829543 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -605.733904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.158254 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.001 local terms energy: -169.013696 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.236 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -597.681785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.004677 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.002 local terms energy: -159.448155 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -596.666153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767951 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.001 local terms energy: -158.209355 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -587.306265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484179 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.001 local terms energy: -162.606291 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -573.849331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950838 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.007 local terms energy: -150.486763 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -578.180931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628438 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.042 local terms energy: -152.887989 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.919 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: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -567.248578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.696097 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.002 local terms energy: -137.358304 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -51.749 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: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -549.632007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.632007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832916 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.004 local terms energy: -143.517637 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -490.441825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.441825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.916676 (E_RNA) where: Base-Base interactions energy: -367.110 where: short stacking energy: -131.110 Base-Backbone interact. energy: -0.075 local terms energy: -124.732100 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -608.097097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.097097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116451 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.002 local terms energy: -165.232081 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.919 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -597.981005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.981005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288925 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.004 local terms energy: -157.190205 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -591.757859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128117 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.010 local terms energy: -157.626816 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -48.685 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -584.855635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001736 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.001 local terms energy: -147.838402 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.716 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -579.448526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850985 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.602 local terms energy: -153.675165 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -575.243063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825399 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.294 local terms energy: -150.257182 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -570.323888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.323888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802882 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.197 local terms energy: -151.037526 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -563.357583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.962383 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.008 local terms energy: -151.848632 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.948 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -547.649736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.029227 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.028 local terms energy: -143.311248 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -497.915227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.877680 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -142.233 Base-Backbone interact. energy: 3.911 local terms energy: -119.070211 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -37.975 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -605.763653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.054411 (E_RNA) where: Base-Base interactions energy: -440.934 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.001 local terms energy: -165.531912 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -610.795483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.795483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962720 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.002 local terms energy: -167.976644 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -595.819315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.819315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097635 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -169.809 Base-Backbone interact. energy: 0.441 local terms energy: -154.798255 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.396 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: 307 Temperature: 1.050000 Total energy: -600.162768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348098 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.001 local terms energy: -159.441732 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -581.052743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325230 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.001 local terms energy: -151.711166 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -47.912 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -574.723422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.723422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856601 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.001 local terms energy: -152.306429 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -567.456892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.076762 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.001 local terms energy: -155.500873 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -568.214323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.279744 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.003 local terms energy: -150.722972 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.045 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: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -553.823031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.823031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237492 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.002 local terms energy: -138.446880 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -480.507826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.507826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.847107 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -133.056 Base-Backbone interact. energy: 1.093 local terms energy: -127.145745 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -610.699310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.699310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.982542 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.001 local terms energy: -171.817557 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -599.105578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207973 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.007 local terms energy: -164.803665 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -603.506922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665383 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.002 local terms energy: -161.731438 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -591.732909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852778 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.016 local terms energy: -166.284635 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -584.052347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.403915 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.002 local terms energy: -146.977084 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -569.316761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.316761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.369573 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.005 local terms energy: -150.699939 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.369 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: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -571.608882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.608882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.841303 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.002 local terms energy: -157.085026 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -552.634942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078099 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.024 local terms energy: -137.792957 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.498 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -548.574121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.392262 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.002 local terms energy: -138.561449 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -512.596680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.596680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.897368 (E_RNA) where: Base-Base interactions energy: -377.545 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.379 local terms energy: -135.973204 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -609.861735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.861735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.023382 (E_RNA) where: Base-Base interactions energy: -446.241 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.123 local terms energy: -163.659368 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -604.396123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.396123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459523 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.004 local terms energy: -165.598338 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -587.018933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092769 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.029 local terms energy: -149.756883 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -583.094501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343486 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.001 local terms energy: -154.715450 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -581.635040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846724 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.007 local terms energy: -158.505179 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -574.579256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.579256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097363 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.215 local terms energy: -149.253894 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -564.749356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192489 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.290 local terms energy: -149.641983 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -48.466 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: 309 Temperature: 1.250000 Total energy: -560.437960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915428 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.001 local terms energy: -146.609273 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -46.912 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -553.090820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.615208 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.001 local terms energy: -140.740697 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.605 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -471.097018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.097018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.487137 (E_RNA) where: Base-Base interactions energy: -345.364 where: short stacking energy: -127.666 Base-Backbone interact. energy: -1.159 local terms energy: -127.963835 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -607.294265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.294265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410057 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.172 local terms energy: -166.789911 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -48.317 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -605.540162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.695920 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.008 local terms energy: -165.906651 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -596.862688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315457 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.317 local terms energy: -158.788147 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.741 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -583.824240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133274 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.002 local terms energy: -154.048206 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -48.018 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -578.323741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701941 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -151.216171 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -583.571775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.571775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832003 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -166.866 Base-Backbone interact. energy: 1.401 local terms energy: -152.792470 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.717 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -566.090677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.193369 (E_RNA) where: Base-Base interactions energy: -421.469 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.005 local terms energy: -144.719555 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -47.199 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: 310 Temperature: 1.250000 Total energy: -566.730892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.730892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.107385 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.001 local terms energy: -145.014214 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -562.358582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.358582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457646 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.291 local terms energy: -147.790849 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.069 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -487.910274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.910274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.565103 (E_RNA) where: Base-Base interactions energy: -363.492 where: short stacking energy: -130.661 Base-Backbone interact. energy: 1.342 local terms energy: -127.414382 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 1.655 (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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -613.825256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.825256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.170143 (E_RNA) where: Base-Base interactions energy: -443.212 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.007 local terms energy: -170.951836 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -52.989 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: 311 Temperature: 0.950000 Total energy: -605.718888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.718888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203115 (E_RNA) where: Base-Base interactions energy: -445.809 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.008 local terms energy: -160.386600 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -605.113714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.113714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154939 (E_RNA) where: Base-Base interactions energy: -446.526 where: short stacking energy: -175.728 Base-Backbone interact. energy: -0.000 local terms energy: -158.628410 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -52.647 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: 311 Temperature: 1.050000 Total energy: -591.728559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114767 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.239 local terms energy: -157.982856 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.613411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.613411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.068459 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.010 local terms energy: -159.614302 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -572.500265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143357 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.022 local terms energy: -147.699687 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -569.120611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538273 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -164.764 Base-Backbone interact. energy: 1.423 local terms energy: -147.515719 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -48.558 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -548.829791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.829791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251788 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.022 local terms energy: -132.394954 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -47.336 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -556.136002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.136002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309468 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.002 local terms energy: -140.227419 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.378 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -489.123950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.147697 (E_RNA) where: Base-Base interactions energy: -361.441 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.463 local terms energy: -128.243539 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -614.113988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.113988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.485635 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.004 local terms energy: -170.684705 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -606.441600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.441600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.502827 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.000 local terms energy: -165.714921 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -600.790112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.790112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945478 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -176.222 Base-Backbone interact. energy: -0.009 local terms energy: -160.602399 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.404 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -594.032312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313126 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.002 local terms energy: -159.365634 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.209 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.069714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.342961 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.003 local terms energy: -147.697809 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.828 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -577.660258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.966684 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.002 local terms energy: -156.799941 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.396 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -564.978979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020562 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.002 local terms energy: -150.860869 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -569.407969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.407969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496604 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.280 local terms energy: -147.920808 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.970 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -543.762372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.763923 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.005 local terms energy: -128.078902 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -44.342 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -489.542288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.542288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.398072 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.730 local terms energy: -125.877264 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -611.896908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.896908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.111141 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.000 local terms energy: -169.996043 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.971 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -608.047694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.047694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.174353 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.041 local terms energy: -169.280284 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -610.554497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.554497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.747635 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.000 local terms energy: -170.442433 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -591.861454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411964 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.042 local terms energy: -159.195802 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -52.225 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -587.395656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.596979 (E_RNA) where: Base-Base interactions energy: -431.969 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.041 local terms energy: -155.586056 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -578.618043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.872369 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.218 local terms energy: -154.889348 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -569.872708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.206208 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.044 local terms energy: -142.885446 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.467 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -559.647045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.906599 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.001 local terms energy: -135.352609 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -50.407 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: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -540.181460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.181460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425826 (E_RNA) where: Base-Base interactions energy: -393.924 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.011 local terms energy: -146.491001 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -50.056 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -490.490644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.490644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.742506 (E_RNA) where: Base-Base interactions energy: -373.232 where: short stacking energy: -137.125 Base-Backbone interact. energy: 0.886 local terms energy: -119.396669 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 1.252 (S_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: 314 Temperature: 0.900000 Total energy: -607.771125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.843268 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.001 local terms energy: -170.956963 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -603.156809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.467493 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.002 local terms energy: -166.091441 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -605.679910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.679910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.792542 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.000 local terms energy: -162.544490 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.873 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: 314 Temperature: 1.050000 Total energy: -594.717740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.717740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.893434 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.002 local terms energy: -166.724591 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -584.066642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.359253 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.287 local terms energy: -153.595969 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.179 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: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -577.594566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980136 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.002 local terms energy: -148.315470 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -569.135086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.586888 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.042 local terms energy: -153.715285 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -567.329029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.329029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609729 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.001 local terms energy: -145.736658 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.992 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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -557.367125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807672 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.000 local terms energy: -149.652467 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.199 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: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -481.380920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.380920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.988496 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -133.448 Base-Backbone interact. energy: 0.486 local terms energy: -118.256457 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -608.755557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.755557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918435 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.002 local terms energy: -162.461077 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -606.388219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.569626 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.001 local terms energy: -166.270309 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -599.193491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.193491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807634 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.002 local terms energy: -165.252679 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -591.199018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.199018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475057 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.061 local terms energy: -159.861159 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.470 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.790516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014899 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.002 local terms energy: -153.330553 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -572.747874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037951 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.001 local terms energy: -146.639963 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -569.558350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.558350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.935956 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.001 local terms energy: -155.153785 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -555.992144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.992144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078513 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.004 local terms energy: -139.090039 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -48.789 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: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -561.355368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962641 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.003 local terms energy: -148.697879 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -47.695 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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -500.394445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.394445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108585 (E_RNA) where: Base-Base interactions energy: -366.754 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.305 local terms energy: -138.049483 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -608.426993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.487616 (E_RNA) where: Base-Base interactions energy: -446.222 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.000 local terms energy: -162.265349 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -51.847 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -598.375010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.375010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675039 (E_RNA) where: Base-Base interactions energy: -446.871 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.001 local terms energy: -151.803442 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -47.692 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -600.399433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471168 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.056 local terms energy: -164.759591 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -590.533312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.533312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966319 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.002 local terms energy: -159.717672 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -581.633392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917045 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.004 local terms energy: -151.263651 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -574.970811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206886 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.007 local terms energy: -156.040505 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -562.197344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126252 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.013 local terms energy: -143.891671 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -46.333 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -566.405923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.405923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.876106 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.001 local terms energy: -149.553310 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.951 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: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -499.141584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.141584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.960109 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.623 local terms energy: -137.912087 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -560.628122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130346 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.042 local terms energy: -151.979304 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.705 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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -608.985922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.985922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301238 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.041 local terms energy: -168.978203 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -603.215400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.534334 (E_RNA) where: Base-Base interactions energy: -442.131 where: short stacking energy: -169.748 Base-Backbone interact. energy: -1.010 local terms energy: -160.392713 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -598.111917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210808 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.000 local terms energy: -159.199904 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.531 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.655877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.655877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760216 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.002 local terms energy: -149.818254 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -48.802 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -582.821736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.821736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.336969 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.005 local terms energy: -160.129978 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.260 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: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -587.600061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.791229 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.001 local terms energy: -158.147054 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -566.095953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.095953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.424800 (E_RNA) where: Base-Base interactions energy: -423.662 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.166 local terms energy: -142.596992 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -46.540 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -520.502346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.502346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.264671 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -140.075 Base-Backbone interact. energy: -0.424 local terms energy: -137.642047 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -554.320469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.320469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.741964 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.083 local terms energy: -148.025271 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -567.264288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.485582 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.003 local terms energy: -157.346035 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.439 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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -609.054445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.054445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.304844 (E_RNA) where: Base-Base interactions energy: -445.576 where: short stacking energy: -176.627 Base-Backbone interact. energy: -0.002 local terms energy: -163.726432 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -608.210649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.210649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.325336 (E_RNA) where: Base-Base interactions energy: -440.460 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.011 local terms energy: -167.854988 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.766 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -592.776389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.908277 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.295219 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.295 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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -596.516975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.516975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907145 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.122 local terms energy: -165.706815 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.174 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -585.332085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.332085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549358 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.005 local terms energy: -153.240216 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -571.244791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.244791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426480 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.002 local terms energy: -149.465525 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -565.723647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073941 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.414 local terms energy: -143.818571 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.590 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -515.250051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.250051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.220113 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -147.698 Base-Backbone interact. energy: 1.005 local terms energy: -125.294791 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -553.908400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.908400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.010121 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.387 local terms energy: -139.623558 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -48.887 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -545.495607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.495607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906009 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.004 local terms energy: -146.104826 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.899 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -611.696868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.696868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.787669 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.001 local terms energy: -167.945816 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.087 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -594.132466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395120 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.003 local terms energy: -159.283764 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -49.593 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -593.262518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.262518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.362138 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -167.655081 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -593.531580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839309 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.001 local terms energy: -160.717825 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -578.660997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.950640 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.217 local terms energy: -155.391199 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -576.587361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015986 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -151.501983 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -573.996581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373285 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -160.553 Base-Backbone interact. energy: -1.304 local terms energy: -156.607748 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -563.842433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.053895 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -166.012 Base-Backbone interact. energy: 0.022 local terms energy: -138.244182 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -492.759074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.759074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.531523 (E_RNA) where: Base-Base interactions energy: -373.462 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.410 local terms energy: -122.659522 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -555.654075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304823 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.001 local terms energy: -149.858094 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.249 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -614.787521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.787521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.894045 (E_RNA) where: Base-Base interactions energy: -445.315 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.008 local terms energy: -169.571118 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -48.345 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -599.651277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748090 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.010 local terms energy: -158.891912 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -604.910972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.910972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.983020 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.003 local terms energy: -164.191523 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.805 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -587.542920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.542920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731061 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.042 local terms energy: -160.958812 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.946 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: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -578.574720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.574720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704319 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.211 local terms energy: -156.191588 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -578.993317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.993317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487962 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.003 local terms energy: -153.318564 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -572.481716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.481716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707350 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.043 local terms energy: -157.269236 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -50.163 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -567.898866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492225 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.001 local terms energy: -152.399120 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -558.274308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603766 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.003 local terms energy: -143.278433 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -46.598 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -472.392020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.392020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.016356 (E_RNA) where: Base-Base interactions energy: -363.847 where: short stacking energy: -133.084 Base-Backbone interact. energy: 2.102 local terms energy: -111.270722 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.419055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.419055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.583256 (E_RNA) where: Base-Base interactions energy: -443.762 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.000 local terms energy: -167.820714 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.072818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.072818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208660 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.000 local terms energy: -173.770179 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -592.936826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.352374 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.125 local terms energy: -159.757440 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.922 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: 321 Temperature: 1.050000 Total energy: -598.698122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774262 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.002 local terms energy: -162.805201 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -47.493 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -577.794454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.999337 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.002 local terms energy: -143.507952 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -580.511841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.511841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952865 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.186 local terms energy: -149.894354 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -563.337847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.530341 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.009 local terms energy: -134.307223 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -46.272 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -561.970196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.970196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.487539 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.004 local terms energy: -145.302278 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -49.116 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -551.390161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.390161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.741302 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.001 local terms energy: -134.289673 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -477.466370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.466370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.108101 (E_RNA) where: Base-Base interactions energy: -362.127 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.008 local terms energy: -116.972335 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -7.166 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -607.080474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.080474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.260442 (E_RNA) where: Base-Base interactions energy: -444.921 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.008 local terms energy: -162.330931 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -604.017847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.159594 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.005 local terms energy: -163.160695 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -590.486683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550234 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.001 local terms energy: -152.292161 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.889 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -590.472559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.472559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928211 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.005 local terms energy: -167.429847 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -585.740630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.740630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108045 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.003 local terms energy: -150.494261 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -562.547970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.876447 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.002 local terms energy: -140.223960 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -580.418977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.827029 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.003 local terms energy: -150.353468 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -546.317478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.497573 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.007 local terms energy: -140.890419 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.964 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: 322 Temperature: 1.300000 Total energy: -535.485981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.485981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892479 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.005 local terms energy: -122.480248 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -45.843 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -490.257411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.257411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.762133 (E_RNA) where: Base-Base interactions energy: -358.062 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.019 local terms energy: -134.560059 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -608.059418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.147726 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.008 local terms energy: -168.975145 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -593.523222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918154 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.125 local terms energy: -155.450170 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -602.118365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.118365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.219384 (E_RNA) where: Base-Base interactions energy: -444.899 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.000 local terms energy: -157.320602 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.573 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -583.520825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000948 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.016 local terms energy: -153.617412 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -587.168059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295260 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.002 local terms energy: -149.590654 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -588.552317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126053 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.123 local terms energy: -165.313467 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -561.123872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417139 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.006 local terms energy: -132.343492 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -46.180 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: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -559.335148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071601 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.001 local terms energy: -142.504214 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -47.956 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -535.596144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.596144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.905095 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.161 local terms energy: -131.865087 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -486.452180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.452180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.096615 (E_RNA) where: Base-Base interactions energy: -359.314 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.217 local terms energy: -129.565360 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -36.361 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -603.473730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.704693 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.000 local terms energy: -162.880928 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -600.882347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.236602 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.003 local terms energy: -155.750917 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.183 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -578.550605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.550605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590871 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.001 local terms energy: -136.416750 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -593.419036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.419036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.619010 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.043 local terms energy: -159.920330 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -595.574621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.004388 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.660288 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -587.032819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.236221 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.001 local terms energy: -157.957210 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.778 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: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -564.320490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.320490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.470654 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.029 local terms energy: -141.041966 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -556.815740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.815740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178996 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.001 local terms energy: -136.289287 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -560.616532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.616532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.479622 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.581 local terms energy: -150.299499 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -500.897207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.810051 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.495 local terms energy: -128.877106 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -607.548849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694267 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.011 local terms energy: -166.388460 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -606.102571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.102571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293609 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.000 local terms energy: -161.691468 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.908 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -581.964644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501492 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.022 local terms energy: -149.368424 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -596.654643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.379422 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.002 local terms energy: -172.979304 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -595.091865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246409 (E_RNA) where: Base-Base interactions energy: -446.022 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.003 local terms energy: -149.221011 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -53.065 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -571.524057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.524057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983057 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.030 local terms energy: -146.516680 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -48.261 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -573.897976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.897976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312641 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.041 local terms energy: -146.067312 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.688 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: 325 Temperature: 1.250000 Total energy: -572.714916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057924 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.001 local terms energy: -153.475612 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -49.092 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -555.184606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.184606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.665715 (E_RNA) where: Base-Base interactions energy: -426.191 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.003 local terms energy: -129.647845 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -486.915291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.915291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.005998 (E_RNA) where: Base-Base interactions energy: -358.006 where: short stacking energy: -131.789 Base-Backbone interact. energy: -1.723 local terms energy: -131.518593 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.854094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.854094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904745 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.001 local terms energy: -165.103337 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.804 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -606.517250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724709 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -175.724 Base-Backbone interact. energy: -0.001 local terms energy: -162.957179 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -597.489359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760598 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.002 local terms energy: -160.285387 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -591.474711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.474711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636794 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.006 local terms energy: -162.640963 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -587.862007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.862007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232891 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.011 local terms energy: -161.776194 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -583.316486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616495 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.044 local terms energy: -157.175447 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -47.907 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -570.881973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427591 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.010 local terms energy: -148.390035 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -47.236 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -578.664460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.080195 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -152.956760 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.215 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: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -552.813673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.813673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376897 (E_RNA) where: Base-Base interactions energy: -408.588 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.041 local terms energy: -144.748221 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -49.168 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: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -483.734659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.734659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.358755 (E_RNA) where: Base-Base interactions energy: -370.926 where: short stacking energy: -139.186 Base-Backbone interact. energy: -1.000 local terms energy: -113.432747 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -7.518 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -609.556717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.556717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627935 (E_RNA) where: Base-Base interactions energy: -442.513 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.001 local terms energy: -167.113812 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -606.852129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.852129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.948283 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.125 local terms energy: -170.348098 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -601.086062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.258587 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.001 local terms energy: -164.086488 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -592.478832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858010 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.003 local terms energy: -162.647524 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -52.098 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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -582.815534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.815534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082857 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.242 local terms energy: -149.627346 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -572.872355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.872355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045107 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.043 local terms energy: -147.601927 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -573.316073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954450 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.157 local terms energy: -149.466054 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -567.672190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263047 (E_RNA) where: Base-Base interactions energy: -416.006 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.000 local terms energy: -152.257052 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -555.227934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516616 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.002 local terms energy: -142.560656 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -505.565877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.565877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.417226 (E_RNA) where: Base-Base interactions energy: -379.779 where: short stacking energy: -145.590 Base-Backbone interact. energy: 1.008 local terms energy: -128.647006 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 1.851 (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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -618.937359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.937359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.031987 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.212 local terms energy: -174.378536 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -48.602 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: 328 Temperature: 0.950000 Total energy: -603.031272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.031272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553959 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.438 local terms energy: -160.874856 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -608.081585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.081585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.409343 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.000 local terms energy: -164.860781 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -52.425 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: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -581.491968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.491968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721579 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.040 local terms energy: -147.341174 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -567.856134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139730 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.002 local terms energy: -149.677889 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.862 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: 328 Temperature: 1.150000 Total energy: -576.825823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115344 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.173 local terms energy: -160.129251 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -574.310982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.310982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797917 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.066 local terms energy: -147.344884 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -52.136 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -567.190103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985861 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.126 local terms energy: -153.597372 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.784 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -558.288005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516612 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.719 local terms energy: -152.258812 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -46.240 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: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -487.541007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.541007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.917139 (E_RNA) where: Base-Base interactions energy: -371.206 where: short stacking energy: -137.008 Base-Backbone interact. energy: -1.009 local terms energy: -120.701611 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 5.376 (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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -611.792439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.792439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.478336 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.000 local terms energy: -176.959821 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -51.239 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -596.413793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.413793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505375 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.042 local terms energy: -154.484193 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -600.087539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487819 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.005 local terms energy: -165.465067 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.082 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -573.863449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.863449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.306468 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.003 local terms energy: -156.337235 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -47.330 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -579.653335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899726 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.002 local terms energy: -151.661297 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -579.074505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599280 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.033 local terms energy: -151.018754 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -584.451750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.830449 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.001 local terms energy: -157.300286 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.268 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -563.921274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182377 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.166 local terms energy: -152.784920 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -568.168428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.168428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458093 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.001 local terms energy: -146.429723 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.676 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -503.025160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.593134 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -139.896 Base-Backbone interact. energy: 2.689 local terms energy: -133.548521 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.509017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.509017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.765771 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.041 local terms energy: -163.217508 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -606.688980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.688980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.078329 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.001 local terms energy: -163.669145 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.608 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -594.896394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.397360 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.006 local terms energy: -163.388959 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -575.538494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854437 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.005 local terms energy: -152.639178 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -45.486 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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -584.176148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383628 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -161.736 Base-Backbone interact. energy: 0.351 local terms energy: -157.129096 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.531 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -568.832992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.056915 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.002 local terms energy: -146.164528 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -572.806578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197126 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.280 local terms energy: -143.978001 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.344 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -562.307031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.307031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.642371 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.054 local terms energy: -152.997147 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.104 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -560.497128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.689086 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.002 local terms energy: -136.357453 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -49.062 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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -475.369786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.369786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.541195 (E_RNA) where: Base-Base interactions energy: -350.080 where: short stacking energy: -124.961 Base-Backbone interact. energy: 0.121 local terms energy: -126.582617 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -601.942487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988593 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.002 local terms energy: -162.014598 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.256 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: 331 Temperature: 0.950000 Total energy: -592.633315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.633315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.884450 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.042 local terms energy: -148.113911 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -48.461 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: 331 Temperature: 1.000000 Total energy: -592.125119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.478240 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.002 local terms energy: -161.914271 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -573.662906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.662906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075372 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.239 local terms energy: -150.414256 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -589.954166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.256001 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.281 local terms energy: -159.522623 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.691 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -580.373351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642134 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.001 local terms energy: -151.491545 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -567.760664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.185106 (E_RNA) where: Base-Base interactions energy: -411.725 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.006 local terms energy: -156.453660 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -565.140221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488671 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.004 local terms energy: -149.032796 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -555.847894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.847894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.094259 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.124 local terms energy: -142.966191 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -487.788378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.788378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.670364 (E_RNA) where: Base-Base interactions energy: -365.173 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.569 local terms energy: -125.213376 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -603.672554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.672554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.036988 (E_RNA) where: Base-Base interactions energy: -437.925 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.002 local terms energy: -166.110416 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -604.865288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905927 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.169 local terms energy: -164.661355 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.512 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: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -591.538708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.730301 (E_RNA) where: Base-Base interactions energy: -436.266 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.021 local terms energy: -155.443147 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -591.336720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.336720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828543 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.001 local terms energy: -155.372811 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.672 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -584.061030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637944 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.007 local terms energy: -151.250672 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -574.230317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.395457 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.001 local terms energy: -143.689508 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.198 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -566.214426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.581469 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.004 local terms energy: -143.938079 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -567.854679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.854679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.117705 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.041 local terms energy: -158.297480 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -47.827 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -554.306434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.306434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429959 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.182 local terms energy: -144.530762 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -483.644733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.644733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.397817 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -142.985 Base-Backbone interact. energy: 2.075 local terms energy: -130.266398 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.256915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.256915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409690 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.000 local terms energy: -168.687723 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.216 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: 333 Temperature: 0.950000 Total energy: -600.095992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451451 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.044 local terms energy: -160.988566 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -593.243142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787687 (E_RNA) where: Base-Base interactions energy: -444.403 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.006 local terms energy: -149.377835 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -47.883 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: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -593.779589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972302 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.044 local terms energy: -153.472606 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -49.305 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: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -587.264308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389631 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.001 local terms energy: -146.729569 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -578.278127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.570006 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.001 local terms energy: -153.692128 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -575.194951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267299 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.001 local terms energy: -148.424428 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -50.210 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: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -563.772733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.772733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620078 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.005 local terms energy: -147.135748 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -561.094162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.231110 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.002 local terms energy: -145.010622 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.301 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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -507.268381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.268381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.277324 (E_RNA) where: Base-Base interactions energy: -376.451 where: short stacking energy: -140.151 Base-Backbone interact. energy: -1.126 local terms energy: -130.701061 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.655209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.655209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.839553 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -169.775 Base-Backbone interact. energy: 0.068 local terms energy: -171.526606 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -599.514632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914024 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.002 local terms energy: -161.072927 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -602.766082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.864826 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -173.247 Base-Backbone interact. energy: 0.125 local terms energy: -160.046639 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.365 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -592.645907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.645907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.822415 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.004 local terms energy: -164.446793 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.841 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -584.187812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539311 (E_RNA) where: Base-Base interactions energy: -433.678 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.042 local terms energy: -150.818562 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.916 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -578.982737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421565 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.003 local terms energy: -161.370810 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.651 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -569.675545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061192 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.123 local terms energy: -153.115758 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -563.862371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020352 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.004 local terms energy: -138.445976 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.190 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -549.404268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684780 (E_RNA) where: Base-Base interactions energy: -404.125 where: short stacking energy: -155.235 Base-Backbone interact. energy: 0.850 local terms energy: -146.410406 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -49.203 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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -483.528777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.528777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937075 (E_RNA) where: Base-Base interactions energy: -363.048 where: short stacking energy: -126.919 Base-Backbone interact. energy: -0.335 local terms energy: -123.392579 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -616.049873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.049873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.354296 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.289 local terms energy: -174.155451 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -604.023553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.023553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.378804 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.002 local terms energy: -164.234493 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.714 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -601.576801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.576801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757600 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.002 local terms energy: -163.631427 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.839 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -580.807786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.807786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008059 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.280 local terms energy: -148.826511 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -587.495959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443119 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.000 local terms energy: -158.616929 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.947 (S_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: 335 Temperature: 1.150000 Total energy: -576.551476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.551476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017921 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.006 local terms energy: -148.059421 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -46.520 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: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -566.976397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.976397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442997 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.002 local terms energy: -142.186054 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -564.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832412 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.009 local terms energy: -146.307729 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -545.921086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.921086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068071 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.001 local terms energy: -136.116650 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -46.879 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -487.631649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.631649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.366202 (E_RNA) where: Base-Base interactions energy: -363.406 where: short stacking energy: -133.610 Base-Backbone interact. energy: -0.231 local terms energy: -128.328133 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -603.965374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484891 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.450 local terms energy: -159.912357 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -51.006 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: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -610.362373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.980412 (E_RNA) where: Base-Base interactions energy: -441.922 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.001 local terms energy: -169.058078 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.624525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.624525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007746 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.001 local terms energy: -167.395843 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.458 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: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -592.566180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148005 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.006 local terms energy: -164.156996 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.025 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -578.213215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572515 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.003 local terms energy: -146.527389 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.178 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: 336 Temperature: 1.150000 Total energy: -577.915807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.309950 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.001 local terms energy: -149.218361 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -48.220 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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -565.785933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146560 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.003 local terms energy: -146.571843 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -563.973229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.973229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557781 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.001 local terms energy: -143.414220 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -48.328 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -495.038429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.038429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.136034 (E_RNA) where: Base-Base interactions energy: -363.762 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.207 local terms energy: -133.696152 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -521.206092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.206092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.635825 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.003 local terms energy: -122.807841 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -43.650 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -612.315772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.315772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.592216 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.001 local terms energy: -168.266030 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -613.248342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.248342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527783 (E_RNA) where: Base-Base interactions energy: -442.216 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.001 local terms energy: -171.310984 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -590.144519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.484616 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.002 local terms energy: -161.432555 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.611 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -593.598327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663907 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.003 local terms energy: -149.974333 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -581.001680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.179800 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.001 local terms energy: -151.763793 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -51.995 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: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -573.706247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113367 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.298 local terms energy: -152.803538 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -47.828 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -566.000466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.000466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.099155 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.124 local terms energy: -141.456131 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.020 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: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -563.557201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.912883 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.001 local terms energy: -137.096417 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -491.879677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.879677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.370764 (E_RNA) where: Base-Base interactions energy: -362.954 where: short stacking energy: -130.486 Base-Backbone interact. energy: -0.219 local terms energy: -131.862389 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -534.683866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.683866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.827723 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.605 local terms energy: -128.803212 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -48.101 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -600.945493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133143 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.002 local terms energy: -165.497303 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -613.050725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.050725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.153244 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.000 local terms energy: -163.375817 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.949 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -593.372111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.372111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783419 (E_RNA) where: Base-Base interactions energy: -435.693 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.001 local terms energy: -158.090026 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -51.152 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -593.569118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.569118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794435 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.001 local terms energy: -156.972358 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -49.031 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: 338 Temperature: 1.100000 Total energy: -584.112778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.389341 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.012 local terms energy: -156.499515 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.049 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: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -570.792993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.891235 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.002 local terms energy: -144.621188 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -49.992 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: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -557.909813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.909813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.266516 (E_RNA) where: Base-Base interactions energy: -420.338 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.007 local terms energy: -137.920895 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -566.720675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.951436 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.083 local terms energy: -141.438552 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.696 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -568.460872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.460872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814834 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.010 local terms energy: -144.553633 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -474.733655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.733655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.539089 (E_RNA) where: Base-Base interactions energy: -356.549 where: short stacking energy: -133.726 Base-Backbone interact. energy: 2.337 local terms energy: -122.543782 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -611.661477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.661477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.728759 (E_RNA) where: Base-Base interactions energy: -442.508 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.041 local terms energy: -169.179147 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -607.144117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397607 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.000 local terms energy: -163.830623 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -606.303217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.303217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509017 (E_RNA) where: Base-Base interactions energy: -446.015 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.010 local terms energy: -160.484224 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -580.069308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271000 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -142.932916 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -589.189453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671339 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.002 local terms energy: -157.706787 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -574.869840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191994 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.314 local terms energy: -145.030538 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.170 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: 339 Temperature: 1.200000 Total energy: -574.617001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045115 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.000 local terms energy: -148.557989 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -575.962523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.230965 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.007 local terms energy: -147.354413 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -552.548181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635164 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.001 local terms energy: -140.558224 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -48.797 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: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -471.184737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.184737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.602097 (E_RNA) where: Base-Base interactions energy: -362.393 where: short stacking energy: -132.993 Base-Backbone interact. energy: 3.023 local terms energy: -117.582494 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -603.497832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696083 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.002 local terms energy: -161.967277 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -604.817325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966092 (E_RNA) where: Base-Base interactions energy: -442.561 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.001 local terms energy: -162.404547 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.702 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -596.811991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990376 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.001 local terms energy: -159.094530 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -594.645205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036365 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.000 local terms energy: -154.654975 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -589.427210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565655 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -169.076 Base-Backbone interact. energy: 1.840 local terms energy: -156.013947 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -579.043557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.043557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525034 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.001 local terms energy: -159.453073 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.886 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -574.206134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831293 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.051 local terms energy: -150.452375 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -560.419009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.698832 (E_RNA) where: Base-Base interactions energy: -419.364 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.125 local terms energy: -141.209734 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -47.157 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -552.741409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256637 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.137 local terms energy: -139.765786 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -498.468051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.468051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.082141 (E_RNA) where: Base-Base interactions energy: -382.750 where: short stacking energy: -140.905 Base-Backbone interact. energy: 0.040 local terms energy: -116.371956 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.069722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.197722 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.001 local terms energy: -161.279748 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.658471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.826077 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.290 local terms energy: -160.932300 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -589.366673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.366673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538186 (E_RNA) where: Base-Base interactions energy: -438.602 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.002 local terms energy: -150.934179 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -51.343 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -600.554706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.741399 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.002 local terms energy: -160.557852 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.219 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -581.151652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.388180 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.001 local terms energy: -151.593434 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -49.315 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -582.696718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.044990 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.034 local terms energy: -160.202923 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -573.960698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145268 (E_RNA) where: Base-Base interactions energy: -425.426 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.001 local terms energy: -148.718962 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.169 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -551.645482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.645482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008232 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.002 local terms energy: -142.980984 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -47.944 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: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -531.228462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.228462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.388423 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.015 local terms energy: -141.667979 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -489.591651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.591651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.739279 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -143.022 Base-Backbone interact. energy: 1.831 local terms energy: -115.235824 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 5.148 (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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -599.676486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791513 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -154.441689 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -605.961824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.961824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175515 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.001 local terms energy: -171.235878 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -51.461 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -598.290144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.290144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435028 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.001 local terms energy: -155.310509 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -599.867377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020703 (E_RNA) where: Base-Base interactions energy: -441.622 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.001 local terms energy: -158.397448 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.291 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -583.488432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743825 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.050 local terms energy: -152.071905 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -575.979377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.059509 (E_RNA) where: Base-Base interactions energy: -427.356 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.289 local terms energy: -148.414202 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -49.819 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: 342 Temperature: 1.200000 Total energy: -571.270158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.270158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371207 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.001 local terms energy: -143.679772 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -48.401 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -551.633114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.814505 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.004 local terms energy: -137.622653 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -548.359848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.359848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.882944 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.004 local terms energy: -137.568631 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -492.484814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.484814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.116035 (E_RNA) where: Base-Base interactions energy: -356.219 where: short stacking energy: -122.615 Base-Backbone interact. energy: -0.093 local terms energy: -136.804488 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -37.205 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -593.837997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.837997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026004 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.003 local terms energy: -157.204756 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.608524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.688238 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.002 local terms energy: -160.663854 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -596.596761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.022126 (E_RNA) where: Base-Base interactions energy: -440.900 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -156.121332 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -48.487 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -596.765067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322972 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.284 local terms energy: -164.251499 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -49.983 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -580.122253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488622 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.412 local terms energy: -153.579633 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -46.225 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: 343 Temperature: 1.150000 Total energy: -577.188330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.462265 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.000 local terms energy: -159.241564 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -573.085237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458737 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.003 local terms energy: -146.690081 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -49.776 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -560.258679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421106 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.001 local terms energy: -146.035355 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -48.003 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -545.237776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.561804 (E_RNA) where: Base-Base interactions energy: -396.548 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.001 local terms energy: -149.013432 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -48.472 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -492.266104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.001168 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -141.154 Base-Backbone interact. energy: 2.289 local terms energy: -117.514234 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -604.229088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.229088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.329059 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.756905 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.790779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877179 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.004 local terms energy: -162.683005 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -596.177773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.382658 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.001 local terms energy: -160.080699 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.543 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -583.229756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676230 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.000 local terms energy: -152.416929 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -580.404861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824546 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.134 local terms energy: -158.596759 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -578.002006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.002006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.315602 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -158.143 Base-Backbone interact. energy: 1.719 local terms energy: -154.626992 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.033 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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -576.716243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019852 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.606 local terms energy: -148.900364 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.131 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -557.942900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.395380 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.319 local terms energy: -141.728320 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -538.792533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.792533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.372896 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.002 local terms energy: -139.057681 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.570 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -484.083327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.083327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949506 (E_RNA) where: Base-Base interactions energy: -363.740 where: short stacking energy: -139.708 Base-Backbone interact. energy: -1.092 local terms energy: -120.117317 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -610.545536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.545536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.576706 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.165 local terms energy: -170.727904 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -51.224 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -604.388665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.812021 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -176.355 Base-Backbone interact. energy: -0.239 local terms energy: -161.932052 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.094302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.312827 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.000 local terms energy: -156.653524 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -590.608747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.608747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.260611 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.004 local terms energy: -154.801818 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.672 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -589.895337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.133200 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.789 local terms energy: -147.687509 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -573.876747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613544 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.003 local terms energy: -150.644858 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -50.124 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: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -562.544687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840654 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.001 local terms energy: -135.813826 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -560.594425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040175 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.001 local terms energy: -138.117796 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -45.821 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -573.650344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903050 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.001 local terms energy: -152.441462 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.763 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: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -511.184530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.184530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.712750 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.653 local terms energy: -122.668741 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -612.298305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.298305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.532547 (E_RNA) where: Base-Base interactions energy: -446.380 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.003 local terms energy: -166.149300 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.958669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.958669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.129272 (E_RNA) where: Base-Base interactions energy: -441.059 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.002 local terms energy: -159.067671 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -594.112348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233044 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.002 local terms energy: -153.940711 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.521 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -590.842337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026555 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.001 local terms energy: -150.433860 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -585.495729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.592923 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.001 local terms energy: -152.014081 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -48.666 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -572.304732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514851 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.028 local terms energy: -149.465433 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -568.275648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.747409 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.239 local terms energy: -145.373429 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -569.824167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.824167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.377208 (E_RNA) where: Base-Base interactions energy: -414.450 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.240 local terms energy: -155.687934 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -548.820676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.820676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.598014 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.022 local terms energy: -143.191284 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -478.493982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.493982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.981863 (E_RNA) where: Base-Base interactions energy: -349.642 where: short stacking energy: -133.182 Base-Backbone interact. energy: -2.137 local terms energy: -130.782979 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -609.367984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.367984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721926 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.239 local terms energy: -162.851486 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -604.925053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.925053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.074655 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.000 local terms energy: -164.276715 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -595.199812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.653409 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.014 local terms energy: -159.536600 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.767 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: 347 Temperature: 1.050000 Total energy: -588.796513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.796513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.933986 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.002 local terms energy: -153.547095 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.097 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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -587.221056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.221056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.526667 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.002 local terms energy: -158.912299 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -577.158992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305772 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.044 local terms energy: -139.965849 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -47.679 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: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -566.398459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.398459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.992476 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.025 local terms energy: -145.865933 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -563.605433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.605433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.722768 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.005 local terms energy: -134.704471 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -551.609383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.609383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.655064 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.043 local terms energy: -131.611094 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -522.441533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.441533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.860482 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -143.756 Base-Backbone interact. energy: 1.643 local terms energy: -126.589562 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -37.653 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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -605.689863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.893864 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.001 local terms energy: -161.347310 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.515076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.186919 (E_RNA) where: Base-Base interactions energy: -448.730 where: short stacking energy: -176.646 Base-Backbone interact. energy: -0.001 local terms energy: -155.455845 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.587 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -598.443977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.443977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758739 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -166.891 Base-Backbone interact. energy: 0.024 local terms energy: -159.796169 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -597.224152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396237 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.003 local terms energy: -161.632658 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.172 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: 348 Temperature: 1.100000 Total energy: -573.564051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.564051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836863 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.002 local terms energy: -143.791175 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.127 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: 348 Temperature: 1.150000 Total energy: -572.272865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700729 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.001 local terms energy: -139.269215 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.765 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -565.870349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965193 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.044 local terms energy: -145.958880 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -45.043 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: 348 Temperature: 1.250000 Total energy: -559.407697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.407697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948867 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.631 local terms energy: -138.539200 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -48.420 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -546.738444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.738444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.200474 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.001 local terms energy: -139.131563 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -484.930636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.930636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.133961 (E_RNA) where: Base-Base interactions energy: -358.974 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.957 local terms energy: -129.202917 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -34.197 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -601.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.354241 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.000 local terms energy: -165.559646 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -600.357807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483997 (E_RNA) where: Base-Base interactions energy: -445.169 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.011 local terms energy: -155.304346 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.028 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -597.526633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629862 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.005 local terms energy: -156.269191 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -589.639718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.639718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836932 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.123 local terms energy: -151.177031 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -568.765367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.765367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133700 (E_RNA) where: Base-Base interactions energy: -418.675 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.005 local terms energy: -150.454508 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -565.476127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802721 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -163.408 Base-Backbone interact. energy: 0.349 local terms energy: -137.528493 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.936 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -571.210170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765417 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.010 local terms energy: -149.512711 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -569.998559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588158 (E_RNA) where: Base-Base interactions energy: -418.217 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.002 local terms energy: -152.369327 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.998 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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -556.312261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.312261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502116 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.299 local terms energy: -143.663679 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.347 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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -478.114692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.114692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.514333 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -136.012 Base-Backbone interact. energy: 1.019 local terms energy: -106.276077 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -8.824 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -33.881 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -608.650613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.894576 (E_RNA) where: Base-Base interactions energy: -445.073 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.000 local terms energy: -163.821156 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -50.533 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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -612.849598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.849598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.102824 (E_RNA) where: Base-Base interactions energy: -446.394 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.002 local terms energy: -166.707196 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -598.173214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359906 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.004 local terms energy: -169.371255 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.427 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -594.561830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807411 (E_RNA) where: Base-Base interactions energy: -447.860 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.006 local terms energy: -146.940690 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -578.380958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.798536 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.124 local terms energy: -152.311318 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -575.164035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.164035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392236 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.060 local terms energy: -153.542565 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -48.518 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -567.082547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.198897 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.001 local terms energy: -150.054793 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -555.617784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.617784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.801789 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.010 local terms energy: -147.222871 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -548.744909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.744909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.262880 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.005 local terms energy: -138.985790 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -477.754971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.754971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.604273 (E_RNA) where: Base-Base interactions energy: -356.897 where: short stacking energy: -133.800 Base-Backbone interact. energy: 0.501 local terms energy: -125.209148 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 3.849 (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: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -623.261861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.261861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.513681 (E_RNA) where: Base-Base interactions energy: -455.688 where: short stacking energy: -178.728 Base-Backbone interact. energy: -0.001 local terms energy: -167.824708 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.652 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -605.935497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.935497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.013204 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.001 local terms energy: -162.405466 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -610.764824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.764824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.841648 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.000 local terms energy: -165.711686 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.141 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -590.416441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805164 (E_RNA) where: Base-Base interactions energy: -429.846 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.001 local terms energy: -160.958651 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -587.800878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995912 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.000 local terms energy: -152.910456 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -578.145870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.145870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458052 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.001 local terms energy: -164.678255 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.224 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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -562.291248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.291248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.410731 (E_RNA) where: Base-Base interactions energy: -427.152 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.298 local terms energy: -134.960568 where: bonds (distance) C4'-P energy: -9.336 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -562.367154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.367154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912592 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.090 local terms energy: -158.786399 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -550.319122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.319122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633393 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.001 local terms energy: -142.226111 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -475.000950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.000950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.096629 (E_RNA) where: Base-Base interactions energy: -359.419 where: short stacking energy: -121.483 Base-Backbone interact. energy: 1.299 local terms energy: -117.976086 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.359343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.359343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.734308 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -174.353 Base-Backbone interact. energy: -0.122 local terms energy: -167.631127 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -598.210256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731599 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.284 local terms energy: -165.753702 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -51.449 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: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -601.097539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.363088 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.000 local terms energy: -162.222496 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.756 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: 352 Temperature: 1.050000 Total energy: -594.281302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597976 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.010 local terms energy: -167.162925 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -576.981568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.981568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.148207 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.004 local terms energy: -151.970546 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.438 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: 352 Temperature: 1.150000 Total energy: -581.820942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.820942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.257580 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.010 local terms energy: -152.518452 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -571.049147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247667 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.011 local terms energy: -138.491367 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -564.935216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.479834 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.013 local terms energy: -142.837127 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -562.693575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.693575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302238 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.013 local terms energy: -131.676374 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -419.084345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.084345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.404058 (E_RNA) where: Base-Base interactions energy: -303.354 where: short stacking energy: -102.015 Base-Backbone interact. energy: -0.135 local terms energy: -118.914513 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.344244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.579282 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.157 local terms energy: -160.884502 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -601.872549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943822 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.003 local terms energy: -164.127337 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -596.758108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889135 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.003 local terms energy: -160.770089 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -595.940110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299109 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.001 local terms energy: -160.646632 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -588.026284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.026284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.393757 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.045 local terms energy: -153.731146 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -576.781233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172485 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.169 local terms energy: -155.876469 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -572.191686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.191686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476180 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.165 local terms energy: -156.258549 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.897 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -558.938928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.135252 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.042 local terms energy: -143.443010 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -555.070416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880158 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.013 local terms energy: -141.163789 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -449.880821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.880821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.523365 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -127.586 Base-Backbone interact. energy: 1.196 local terms energy: -120.146174 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -613.524826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.524826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.625555 (E_RNA) where: Base-Base interactions energy: -441.138 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.007 local terms energy: -172.480250 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -52.795 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -609.349471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.349471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.581090 (E_RNA) where: Base-Base interactions energy: -450.968 where: short stacking energy: -176.169 Base-Backbone interact. energy: -0.001 local terms energy: -158.612373 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.517 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -592.953083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998077 (E_RNA) where: Base-Base interactions energy: -446.537 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -146.460347 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -592.551600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.822203 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.001 local terms energy: -156.849050 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.726382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961680 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.002 local terms energy: -145.604141 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -580.316873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769234 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.001 local terms energy: -156.084583 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -571.326903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.194774 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.023 local terms energy: -163.679629 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -550.795222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.795222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273794 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.002 local terms energy: -146.865980 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -49.912 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -558.162013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.631111 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.003 local terms energy: -143.351334 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -47.958 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -475.619368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069417 (E_RNA) where: Base-Base interactions energy: -372.364 where: short stacking energy: -139.681 Base-Backbone interact. energy: 0.510 local terms energy: -104.215185 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -35.610 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -603.046720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.161865 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.001 local terms energy: -163.244190 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -610.780629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.780629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.862081 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.123 local terms energy: -168.443067 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -589.520693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887028 (E_RNA) where: Base-Base interactions energy: -430.111 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.040 local terms energy: -159.736425 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -606.662423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.662423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.917332 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.000 local terms energy: -167.216112 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.864 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -584.085848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626889 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.041 local terms energy: -156.016241 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.833 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -578.008883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447567 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.042 local terms energy: -157.672531 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -51.556 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -581.379270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995482 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.003 local terms energy: -154.885382 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -50.008 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -558.106190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546108 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -136.422713 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -550.771026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.771026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370507 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.004 local terms energy: -138.743021 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -497.268979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.268979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.856607 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -135.761 Base-Backbone interact. energy: 0.391 local terms energy: -129.698459 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -612.992105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.992105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.564420 (E_RNA) where: Base-Base interactions energy: -446.028 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.240 local terms energy: -167.296886 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -599.221827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.221827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667566 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.002 local terms energy: -162.478479 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -595.461533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.665136 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.000 local terms energy: -160.531270 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.222 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -589.989411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429718 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.588 local terms energy: -158.867176 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.496 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -575.007743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211787 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.575 local terms energy: -153.458661 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -576.088376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.726609 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.002 local terms energy: -150.477512 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -567.852077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260045 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.000 local terms energy: -154.850103 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -567.726820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.726820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.977176 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.157 local terms energy: -151.041670 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -50.051 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -545.978301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.235806 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.001 local terms energy: -137.481217 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -498.173603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.173603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.763676 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -147.700 Base-Backbone interact. energy: -1.126 local terms energy: -118.281829 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -39.581 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -604.765331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.765331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765331 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.003 local terms energy: -164.789869 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -48.431 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -600.864586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.108794 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -173.297 Base-Backbone interact. energy: 0.148 local terms energy: -158.854292 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -599.864347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167410 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.008 local terms energy: -155.828572 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -592.113487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.113487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276527 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.003 local terms energy: -160.541818 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -595.378558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528155 (E_RNA) where: Base-Base interactions energy: -440.226 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.041 local terms energy: -155.562155 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -584.629746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.629746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011016 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.001 local terms energy: -154.961897 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -567.226039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476877 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.002 local terms energy: -147.069281 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -552.768658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.768658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.079386 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.001 local terms energy: -137.716864 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -46.724 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -551.271441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.271441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.888295 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.002 local terms energy: -139.347997 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -506.005080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.005080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.889484 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.477 local terms energy: -131.169887 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -39.970 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: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -609.334926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.690719 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.124 local terms energy: -166.106133 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.349947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.349947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.547150 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.435664 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.393 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -585.644405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.712336 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.002 local terms energy: -150.614675 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -50.679 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -588.555593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092072 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.374 local terms energy: -157.363037 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -573.897496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.897496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460636 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.001 local terms energy: -148.399744 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -47.278 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -565.936671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.259372 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.001 local terms energy: -144.802854 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -570.344942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.344942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.637889 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.245 local terms energy: -148.325197 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -573.230473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.230473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.381346 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.156 local terms energy: -149.654860 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -49.540 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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -507.289323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.289323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.967577 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.962 local terms energy: -118.323325 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -36.417 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: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -564.899953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112806 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.010 local terms energy: -153.956441 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.895 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: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -608.221016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.221016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.386258 (E_RNA) where: Base-Base interactions energy: -451.553 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.000 local terms energy: -156.955128 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -596.771639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169493 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.001 local terms energy: -165.542217 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.521 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -602.003968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.111771 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.017 local terms energy: -159.691924 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -583.055468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.279174 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.001 local terms energy: -155.217844 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.224 (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: 359 Temperature: 1.100000 Total energy: -588.557814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580893 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.004 local terms energy: -155.715093 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.329 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: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -566.986964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.986964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551953 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.001 local terms energy: -144.691288 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.345 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -573.805649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310701 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.043 local terms energy: -161.151105 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -562.600115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.600115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017696 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.004 local terms energy: -143.160456 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -47.169 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -503.178953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.178953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.891371 (E_RNA) where: Base-Base interactions energy: -383.558 where: short stacking energy: -137.866 Base-Backbone interact. energy: 0.060 local terms energy: -120.392837 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -555.546796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.644402 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.006 local terms energy: -147.156873 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -47.629 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.387771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.518389 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.000 local terms energy: -163.323453 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -611.224611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.224611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.332723 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.000 local terms energy: -165.838797 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.108 (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: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -588.304975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479584 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.095 local terms energy: -152.030649 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.928 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -598.309087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588555 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.001 local terms energy: -162.909276 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -583.879233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181883 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.045 local terms energy: -152.593829 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.797 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -580.488507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641871 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.000 local terms energy: -151.800261 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -572.318464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914923 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.001 local terms energy: -148.916960 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.338 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -577.112970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514472 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -156.038168 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -560.150390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.659868 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.007 local terms energy: -146.797733 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -497.631414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.472121 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -139.838 Base-Backbone interact. energy: 0.590 local terms energy: -125.376906 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -606.991361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.991361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.089600 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.003 local terms energy: -168.296945 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -52.241 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: 361 Temperature: 0.950000 Total energy: -597.457429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.541782 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.005 local terms energy: -159.603098 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -594.326091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.627248 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.002 local terms energy: -155.849443 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -595.086376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.086376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290940 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.019 local terms energy: -157.082637 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -581.371991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.621712 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.001 local terms energy: -151.204260 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.281 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: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -579.756283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.420860 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.007 local terms energy: -146.088405 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -559.866445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.866445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.074856 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.001 local terms energy: -137.999141 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.286 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: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -560.840645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.157269 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -156.408 Base-Backbone interact. energy: 2.441 local terms energy: -148.187588 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -47.482 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: 361 Temperature: 1.300000 Total energy: -562.101865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523758 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.003 local terms energy: -146.349661 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -503.207613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.207613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.140907 (E_RNA) where: Base-Base interactions energy: -371.049 where: short stacking energy: -141.427 Base-Backbone interact. energy: 1.153 local terms energy: -135.244713 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 1.933 (S_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: 362 Temperature: 0.900000 Total energy: -609.357858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.536386 (E_RNA) where: Base-Base interactions energy: -443.881 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.000 local terms energy: -165.655255 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -52.047 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -604.203379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.400163 (E_RNA) where: Base-Base interactions energy: -444.681 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.000 local terms energy: -160.180472 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -597.145039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292570 (E_RNA) where: Base-Base interactions energy: -440.220 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.001 local terms energy: -157.071586 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -585.577755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707855 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.000 local terms energy: -165.457639 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -46.817 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -586.616529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801241 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.000 local terms energy: -159.844577 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -571.856533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122203 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.047 local terms energy: -143.474221 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.104 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -558.647564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.647564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450617 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.001 local terms energy: -141.791165 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.618 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -559.117252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.117252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.693767 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.003 local terms energy: -134.420855 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -48.015 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -548.798561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.001915 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.015 local terms energy: -152.338456 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -491.084505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.084505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.827913 (E_RNA) where: Base-Base interactions energy: -361.232 where: short stacking energy: -127.065 Base-Backbone interact. energy: 0.582 local terms energy: -131.177807 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -37.922 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.571839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.571839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.776835 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.000 local terms energy: -171.402652 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -599.963866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.128039 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -156.589862 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -50.571 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -606.741158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.828562 (E_RNA) where: Base-Base interactions energy: -447.642 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.008 local terms energy: -159.177740 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.085 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: 363 Temperature: 1.050000 Total energy: -591.073723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.073723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483337 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.002 local terms energy: -158.081011 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -573.154360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.503633 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.042 local terms energy: -149.974112 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -49.748 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -575.772024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075142 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.014 local terms energy: -152.268691 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.604 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -574.437380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.805989 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.001 local terms energy: -152.051283 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -560.378647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.378647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521327 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.007 local terms energy: -142.012841 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.201 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -542.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.769757 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.002 local terms energy: -146.311273 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -45.072 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -519.983062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.983062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784721 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -145.141 Base-Backbone interact. energy: 0.916 local terms energy: -133.916517 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -620.402035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.402035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.752223 (E_RNA) where: Base-Base interactions energy: -453.077 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.000 local terms energy: -167.674640 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -597.338006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.338006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609422 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.001 local terms energy: -164.916733 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -597.840688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.840688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.919717 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.279 local terms energy: -168.655595 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -593.516827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617144 (E_RNA) where: Base-Base interactions energy: -440.460 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.001 local terms energy: -153.155881 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.838 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -591.803080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.919272 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.047 local terms energy: -153.746624 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -582.716313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162674 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.002 local terms energy: -153.671290 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -575.416958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.416958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797619 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.001 local terms energy: -147.987366 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -48.593 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: 364 Temperature: 1.250000 Total energy: -568.574856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888965 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.001 local terms energy: -150.786159 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -531.054845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.054845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.590873 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.168 local terms energy: -127.464279 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -44.354 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -487.500053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.500053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.409748 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -135.244 Base-Backbone interact. energy: 3.127 local terms energy: -128.822982 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -618.127455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.127455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.291632 (E_RNA) where: Base-Base interactions energy: -446.738 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.000 local terms energy: -171.553313 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.701 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -594.233892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491005 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.001 local terms energy: -159.714075 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -598.491377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708359 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.001 local terms energy: -159.813980 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -599.544169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.544169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.968969 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.000 local terms energy: -166.417160 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -52.244 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: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -586.529298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.529298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821432 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.002 local terms energy: -147.558363 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -48.536 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -574.624112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123887 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.047 local terms energy: -140.926267 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -584.982222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121431 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.002 local terms energy: -155.283877 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.592 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -547.903255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.113018 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.009 local terms energy: -133.737179 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -42.199 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -550.090415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.090415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293696 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.018 local terms energy: -140.223039 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -45.041 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: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -485.186420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.186420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.539820 (E_RNA) where: Base-Base interactions energy: -371.890 where: short stacking energy: -139.805 Base-Backbone interact. energy: 0.913 local terms energy: -115.562593 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -610.607293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.607293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.909375 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.000 local terms energy: -166.372881 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.379 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: 366 Temperature: 0.950000 Total energy: -610.003535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.003535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151758 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.000 local terms energy: -165.553543 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -598.922727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.292568 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.013 local terms energy: -165.052424 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -51.190 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: 366 Temperature: 1.050000 Total energy: -587.216485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470139 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.122 local terms energy: -156.443395 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.789 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -597.758874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.758874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.103340 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.044 local terms energy: -161.485182 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -571.261434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.478554 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.043 local terms energy: -145.673781 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -47.222 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: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -568.164183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.382652 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.000 local terms energy: -152.594068 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.653 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -568.562705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.112573 (E_RNA) where: Base-Base interactions energy: -419.445 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.001 local terms energy: -150.923632 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -547.131760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.131760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.523141 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.002 local terms energy: -138.201858 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -46.295 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: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -479.352278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.352278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.028060 (E_RNA) where: Base-Base interactions energy: -359.762 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.999 local terms energy: -120.267134 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -614.359414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.359414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.689176 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.004 local terms energy: -174.111458 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -610.197018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424015 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.002 local terms energy: -166.977872 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -599.881084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.881084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218627 (E_RNA) where: Base-Base interactions energy: -441.186 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.589 local terms energy: -158.443982 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -593.437480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754264 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.004 local terms energy: -157.587669 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -576.642833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.063786 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.001 local terms energy: -147.738017 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -574.301788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581487 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -144.180306 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -47.031 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -567.086054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551074 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.005 local terms energy: -144.862281 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -50.008 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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -556.727569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086448 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.001 local terms energy: -130.648070 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -48.882 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: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -560.104732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402539 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.200 local terms energy: -137.792741 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.728 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: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -482.248039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.248039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.369854 (E_RNA) where: Base-Base interactions energy: -366.561 where: short stacking energy: -138.924 Base-Backbone interact. energy: -2.368 local terms energy: -119.440871 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -610.715402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.715402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.948329 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -177.433 Base-Backbone interact. energy: -0.136 local terms energy: -164.170335 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -594.550550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.550550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797321 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.000 local terms energy: -158.192274 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -599.764837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.979677 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.588 local terms energy: -157.274297 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.822 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: 368 Temperature: 1.050000 Total energy: -589.627459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287837 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.001 local terms energy: -160.558795 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -579.093338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476074 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.001 local terms energy: -157.411213 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.455 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -564.324567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.624430 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.003 local terms energy: -147.711939 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.239 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -571.029880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.029880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.424245 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.001 local terms energy: -142.254945 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -50.045 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: 368 Temperature: 1.250000 Total energy: -558.358663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694993 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.269 local terms energy: -156.234277 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -509.649551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.744815 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.422 local terms energy: -132.817393 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -548.718140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.718140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447105 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.001 local terms energy: -133.810285 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -610.703672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.703672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.082404 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.006 local terms energy: -173.516971 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -611.068407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.068407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.383803 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.002 local terms energy: -171.178935 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -592.330307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.330307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.639910 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.245 local terms energy: -156.215838 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.444 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -594.473205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652483 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.002 local terms energy: -155.648458 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.852 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -585.249187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.249187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648188 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.076 local terms energy: -155.777482 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.607 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: 369 Temperature: 1.150000 Total energy: -588.184057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.532014 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.046 local terms energy: -155.205196 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.473 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -557.529560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.840155 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.124 local terms energy: -142.074041 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -49.144 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: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -557.323898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.323898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.926839 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.001 local terms energy: -143.944135 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -50.852 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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -476.995733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.995733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.318086 (E_RNA) where: Base-Base interactions energy: -366.428 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.956 local terms energy: -110.934086 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -559.959746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.424152 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.003 local terms energy: -140.419094 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -47.413 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -612.773236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.773236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.975283 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.000 local terms energy: -166.412086 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.925 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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -603.124743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.124743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.313605 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.045 local terms energy: -163.648391 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -596.222151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.222151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746215 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.248 local terms energy: -162.874607 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -51.561 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -598.659190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809003 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.000 local terms energy: -163.638790 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -590.068411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290957 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.123 local terms energy: -164.594196 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -584.886379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287222 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.000 local terms energy: -161.462362 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.303 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: 370 Temperature: 1.200000 Total energy: -569.183831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547098 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -160.369 Base-Backbone interact. energy: 0.023 local terms energy: -150.796438 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.132 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -550.310702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.310702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823267 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.044 local terms energy: -142.002135 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -543.213077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.213077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.815353 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -151.378 Base-Backbone interact. energy: 2.240 local terms energy: -142.292442 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -45.134 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: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -491.286818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.286818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.830581 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -127.636 Base-Backbone interact. energy: -2.152 local terms energy: -126.801305 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -38.395 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -606.458481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.458481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626997 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.004 local terms energy: -164.057003 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.650043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765152 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.041 local terms energy: -168.373800 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -51.682 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.767866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.767866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.865778 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.001 local terms energy: -154.447054 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -588.876267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.876267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506563 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.447 local terms energy: -157.430383 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -585.802615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260345 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.367 local terms energy: -154.143239 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -50.729 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -579.334367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.334367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604940 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.006 local terms energy: -140.246550 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.954 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -576.041770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319512 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.165 local terms energy: -149.576370 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -51.282 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -561.992602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.222213 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.007 local terms energy: -150.735245 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -556.446982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.975462 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.002 local terms energy: -143.927758 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -48.874 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -496.859748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.859748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.214858 (E_RNA) where: Base-Base interactions energy: -359.334 where: short stacking energy: -133.553 Base-Backbone interact. energy: -1.074 local terms energy: -137.806039 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -608.723359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.723359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848627 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.007 local terms energy: -161.431369 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -608.333854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.333854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.442638 (E_RNA) where: Base-Base interactions energy: -447.089 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.001 local terms energy: -161.352701 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.370 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -600.191269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.191269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351492 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.001 local terms energy: -168.924402 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.900 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -587.054136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.054136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315715 (E_RNA) where: Base-Base interactions energy: -435.618 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.001 local terms energy: -151.696831 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.026 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -574.527655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.527655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.073064 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.006 local terms energy: -156.553128 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -51.171 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -582.040221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.125802 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.004 local terms energy: -149.857604 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -557.002133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.600176 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -156.798 Base-Backbone interact. energy: 0.452 local terms energy: -148.644037 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -577.128537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.128537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385894 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.001 local terms energy: -148.141763 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.952 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -494.126616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.126616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714753 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -144.660 Base-Backbone interact. energy: 3.661 local terms energy: -123.038296 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -560.015196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.378161 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.002 local terms energy: -145.015138 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -46.779 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: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -610.184736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.184736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.301255 (E_RNA) where: Base-Base interactions energy: -443.526 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.007 local terms energy: -166.768550 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.863 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: 373 Temperature: 0.950000 Total energy: -604.863120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.863120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.939168 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.000 local terms energy: -165.445911 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -604.350893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.350893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667874 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -175.815 Base-Backbone interact. energy: -0.042 local terms energy: -161.114372 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -579.357827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.868705 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.125 local terms energy: -157.876791 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -598.890177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.890177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045943 (E_RNA) where: Base-Base interactions energy: -444.735 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.002 local terms energy: -154.309578 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -24.210 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -575.172846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.172846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.387551 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.003 local terms energy: -152.491154 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -575.173340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.614128 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.133 local terms energy: -154.677609 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -580.746478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.504887 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.001 local terms energy: -153.860009 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.882 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -496.574444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.574444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.719003 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -136.111 Base-Backbone interact. energy: 0.453 local terms energy: -119.521504 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -6.841 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -547.577422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793464 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.002 local terms energy: -136.945595 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -606.499949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.499949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.663986 (E_RNA) where: Base-Base interactions energy: -442.432 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.009 local terms energy: -164.223096 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.828 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: 374 Temperature: 0.950000 Total energy: -601.073193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.073193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.318309 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.042 local terms energy: -169.123249 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -597.602881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.788212 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -174.865 Base-Backbone interact. energy: -0.003 local terms energy: -161.847337 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -52.467 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -590.861807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398102 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.001 local terms energy: -158.322367 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -579.017547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.250554 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.294 local terms energy: -153.285692 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -573.652880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.874731 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.001 local terms energy: -151.042327 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -50.332 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: 374 Temperature: 1.200000 Total energy: -571.912508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187387 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.042 local terms energy: -147.907546 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.051 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -565.634224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988478 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -142.043161 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.058 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -560.496158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.496158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.831976 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.238 local terms energy: -145.652572 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -47.239 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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -499.955594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.955594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.120699 (E_RNA) where: Base-Base interactions energy: -369.998 where: short stacking energy: -142.312 Base-Backbone interact. energy: 0.255 local terms energy: -132.377174 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -622.460084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.460084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.543685 (E_RNA) where: Base-Base interactions energy: -449.796 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.042 local terms energy: -172.704734 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.095 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -596.192117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.192117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504607 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.005 local terms energy: -161.292254 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.617 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: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -597.241411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.241411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259986 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.239 local terms energy: -158.937316 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -587.780467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297340 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -154.409468 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -50.277 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -583.826012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421747 (E_RNA) where: Base-Base interactions energy: -437.873 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.630 local terms energy: -146.818728 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -572.021109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386725 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.000 local terms energy: -151.845754 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -49.487 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: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.255168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470287 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -141.554120 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -570.725712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.725712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867924 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.002 local terms energy: -150.031106 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -549.667610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.667610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956727 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.045 local terms energy: -144.019370 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -494.822562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.822562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.827107 (E_RNA) where: Base-Base interactions energy: -374.535 where: short stacking energy: -127.641 Base-Backbone interact. energy: 5.604 local terms energy: -127.895981 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -34.775 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -613.423267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.423267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.441275 (E_RNA) where: Base-Base interactions energy: -450.014 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.279 local terms energy: -163.147522 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -612.637695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.637695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.031261 (E_RNA) where: Base-Base interactions energy: -453.674 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.001 local terms energy: -159.356426 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -599.239022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360421 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.003 local terms energy: -163.298168 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -583.965308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107112 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.001 local terms energy: -156.405729 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -49.278 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: 376 Temperature: 1.100000 Total energy: -586.940786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.093188 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.004 local terms energy: -159.916961 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -51.647 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -575.900341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136637 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.019 local terms energy: -147.447033 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.489 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -574.231810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.617201 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.000 local terms energy: -150.739761 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -47.675 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -557.607915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.913399 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.017 local terms energy: -133.124123 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -46.463 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -543.890324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.890324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294599 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.001 local terms energy: -128.147531 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -48.614 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: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -502.460358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.460358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.268260 (E_RNA) where: Base-Base interactions energy: -374.451 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.413 local terms energy: -129.404076 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -604.467926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.773211 (E_RNA) where: Base-Base interactions energy: -449.168 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.122 local terms energy: -155.482703 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -606.090837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102669 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.012 local terms energy: -160.343300 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -584.146821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.146821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.342353 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.005 local terms energy: -151.533177 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -587.511615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.774399 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.000 local terms energy: -163.304969 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.877 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -577.892855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.892855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563437 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.045 local terms energy: -151.236978 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -48.069 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -585.702418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.702418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922441 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.001 local terms energy: -148.996135 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -49.327 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: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -563.021594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.021594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.270900 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.001 local terms energy: -142.664667 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.955 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -560.119668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512002 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.002 local terms energy: -135.927718 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -550.107895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630795 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.003 local terms energy: -145.390606 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -484.154442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.154442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.959872 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -137.798 Base-Backbone interact. energy: 6.374 local terms energy: -125.548361 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -602.823769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389938 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.002 local terms energy: -157.593183 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -606.675825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.675825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.936385 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.123 local terms energy: -164.251173 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -595.130411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.130411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260234 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.124 local terms energy: -157.846509 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.385 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: 378 Temperature: 1.050000 Total energy: -592.874083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088035 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.000 local terms energy: -157.080989 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.867 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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -591.867615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.184105 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.001 local terms energy: -159.061670 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.614 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -564.555530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.555530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664724 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.637 local terms energy: -135.026446 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -565.304118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.652492 (E_RNA) where: Base-Base interactions energy: -420.056 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.001 local terms energy: -145.595439 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -47.498 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -563.686315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235645 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.005 local terms energy: -141.757656 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -489.415412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.415412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560220 (E_RNA) where: Base-Base interactions energy: -366.289 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.718 local terms energy: -123.553459 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -555.730901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117956 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.123 local terms energy: -141.898680 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.276 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -601.422588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495903 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.007 local terms energy: -157.238812 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.248 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -599.571187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.571187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.790967 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.577 local terms energy: -170.274599 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.340 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -599.505243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.505243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.179667 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.001 local terms energy: -161.905473 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -51.454 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -599.274726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635713 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.000 local terms energy: -163.840883 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -578.493023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.493023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.682724 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.239 local terms energy: -153.024899 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -48.383 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: 379 Temperature: 1.150000 Total energy: -573.062397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223397 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.007 local terms energy: -138.903961 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -564.603981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.603981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.846670 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.002 local terms energy: -144.361344 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -47.869 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -559.147725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.147725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.983573 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.283 local terms energy: -147.788661 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -496.157205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.157205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.418982 (E_RNA) where: Base-Base interactions energy: -367.667 where: short stacking energy: -138.325 Base-Backbone interact. energy: -1.882 local terms energy: -129.869562 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -559.777391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.272705 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.001 local terms energy: -155.998773 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -46.342 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.134004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.134004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528254 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.001 local terms energy: -164.971111 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -609.111798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.351112 (E_RNA) where: Base-Base interactions energy: -447.370 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.001 local terms energy: -161.980874 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -596.721661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903783 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.003 local terms energy: -161.039270 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -588.753333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810786 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.001 local terms energy: -155.000741 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.950 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -582.979709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168427 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.001 local terms energy: -161.094844 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -572.635514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.635514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118555 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.002 local terms energy: -143.689512 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -564.064210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.442557 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.042 local terms energy: -152.110564 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -549.828946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.828946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.959099 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.216 local terms energy: -136.432647 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -45.445 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -555.698393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.448596 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.011 local terms energy: -136.515914 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -49.332 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: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -497.923437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.923437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.051288 (E_RNA) where: Base-Base interactions energy: -373.454 where: short stacking energy: -125.415 Base-Backbone interact. energy: -0.200 local terms energy: -125.397748 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -615.038145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.038145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.302481 (E_RNA) where: Base-Base interactions energy: -453.112 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.001 local terms energy: -162.189971 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -608.318709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.318709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.606504 (E_RNA) where: Base-Base interactions energy: -446.396 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.003 local terms energy: -162.208078 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.677 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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -598.318819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.318819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663974 (E_RNA) where: Base-Base interactions energy: -435.762 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.041 local terms energy: -162.860881 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -588.267474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484589 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.001 local terms energy: -152.895443 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.286 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -574.359784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536157 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.001 local terms energy: -147.454524 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -569.796199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091157 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.002 local terms energy: -153.534101 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -571.904045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026427 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.004 local terms energy: -149.399740 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -564.949086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.949086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.469798 (E_RNA) where: Base-Base interactions energy: -414.775 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.001 local terms energy: -150.694461 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.176 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -554.332833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853789 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.001 local terms energy: -145.617739 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -45.819 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: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -486.795321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.795321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.847170 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -130.412 Base-Backbone interact. energy: 0.163 local terms energy: -121.391972 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -603.702339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.702339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872520 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.000 local terms energy: -164.629897 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.152 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -603.133452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.133452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.188495 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.004 local terms energy: -162.292779 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -589.102276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.102276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.340177 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.002 local terms energy: -156.986915 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -48.096 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: 382 Temperature: 1.050000 Total energy: -594.406318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.406318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.648338 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.006 local terms energy: -160.450649 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -568.101548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.101548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147874 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.005 local terms energy: -142.777776 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -570.413830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.413830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001347 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.029 local terms energy: -147.262607 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -573.951287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430757 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.003 local terms energy: -145.695110 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -566.019670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.388257 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.000 local terms energy: -156.223603 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -566.453611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.771009 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.001 local terms energy: -137.893967 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -44.952 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -484.612207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.612207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.136370 (E_RNA) where: Base-Base interactions energy: -355.463 where: short stacking energy: -129.694 Base-Backbone interact. energy: 1.366 local terms energy: -131.039361 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -36.869 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -608.851394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.851394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.211618 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.320 local terms energy: -168.053489 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.872 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -598.067578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.186761 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.341342 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -612.801643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.801643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.466628 (E_RNA) where: Base-Base interactions energy: -450.047 where: short stacking energy: -176.318 Base-Backbone interact. energy: -0.004 local terms energy: -163.415508 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -588.897132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180231 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.001 local terms energy: -159.378428 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -574.400607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743387 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -150.191489 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -584.212087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629506 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.001 local terms energy: -157.576567 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.417 (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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -575.777710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.777710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319095 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.003 local terms energy: -155.580528 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -560.949174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.949174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397876 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.240 local terms energy: -143.535274 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -552.094335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.094335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485499 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.001 local terms energy: -153.410985 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.622 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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -485.670488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.670488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.646759 (E_RNA) where: Base-Base interactions energy: -354.225 where: short stacking energy: -123.723 Base-Backbone interact. energy: -0.837 local terms energy: -132.585616 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -608.297348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.297348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.364126 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.013 local terms energy: -164.326678 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -605.596124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747982 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.001 local terms energy: -165.896221 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.658 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: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -602.803852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.803852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016512 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.000 local terms energy: -161.681397 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -592.268481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438294 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.001 local terms energy: -157.630023 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -580.680468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.680468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748138 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.004 local terms energy: -151.304320 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -48.867 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: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -573.929010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.949040 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.243 local terms energy: -153.465620 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -48.693 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -579.881055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407437 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.003 local terms energy: -160.612185 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -552.001614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.767535 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.018 local terms energy: -144.468366 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -554.037053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.037053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506474 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.002 local terms energy: -139.219464 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.790 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -481.448934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.448934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.357433 (E_RNA) where: Base-Base interactions energy: -365.369 where: short stacking energy: -130.250 Base-Backbone interact. energy: 0.160 local terms energy: -117.147794 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -599.664940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793460 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.001 local terms energy: -156.331251 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -608.908312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.908312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.038032 (E_RNA) where: Base-Base interactions energy: -449.543 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.000 local terms energy: -159.494623 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.491 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -598.631161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.631161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854096 (E_RNA) where: Base-Base interactions energy: -436.161 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.001 local terms energy: -162.692114 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.882 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: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -590.358851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482283 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.005 local terms energy: -151.983024 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -588.945153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.945153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.182333 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.000 local terms energy: -160.803565 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.236 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: 385 Temperature: 1.150000 Total energy: -578.054807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547142 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.001 local terms energy: -154.823485 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -51.362 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -560.232420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399824 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.160 local terms energy: -138.253920 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -568.357071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951438 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.528 local terms energy: -143.334397 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -545.247977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.247977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.837946 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.007 local terms energy: -140.865739 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -483.847977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.847977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.371946 (E_RNA) where: Base-Base interactions energy: -355.510 where: short stacking energy: -131.597 Base-Backbone interact. energy: 1.029 local terms energy: -130.891081 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -611.055328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.180746 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -170.722 Base-Backbone interact. energy: 1.200 local terms energy: -168.866266 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.179 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: 386 Temperature: 0.950000 Total energy: -600.550863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028225 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.002 local terms energy: -159.325494 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.430192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674327 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.001 local terms energy: -155.809259 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -594.886958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259079 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.127 local terms energy: -158.023314 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -587.918361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.918361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135788 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.000 local terms energy: -155.546582 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -593.206421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650894 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.001 local terms energy: -154.195996 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.649 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: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -576.335673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.335673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679520 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.627 local terms energy: -154.956424 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -48.773 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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -562.247506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.790093 (E_RNA) where: Base-Base interactions energy: -408.422 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.360 local terms energy: -154.008333 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -548.576378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218536 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.002 local terms energy: -125.960937 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -474.957519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.957519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.019033 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -128.043 Base-Backbone interact. energy: 0.963 local terms energy: -126.895284 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.388886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.388886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554315 (E_RNA) where: Base-Base interactions energy: -442.123 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.001 local terms energy: -166.430419 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.672 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -595.683784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.683784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.832926 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.004 local terms energy: -157.002652 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -593.013283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367036 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.001 local terms energy: -157.316621 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -594.434904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.525652 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.000 local terms energy: -161.931254 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.828396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.828396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079188 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.003 local terms energy: -155.875180 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -585.862847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253710 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.001 local terms energy: -158.462682 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -576.793820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065968 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.579 local terms energy: -157.744706 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.088 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -570.280909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.280909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530585 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.004 local terms energy: -155.802178 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.404 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: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -561.917180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742800 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.050 local terms energy: -150.195303 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -50.237 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -477.993483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.132039 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -141.132 Base-Backbone interact. energy: 0.203 local terms energy: -114.773996 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 4.139 (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: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -604.544142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.697971 (E_RNA) where: Base-Base interactions energy: -443.534 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.163532 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -52.639 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: 388 Temperature: 0.950000 Total energy: -609.201801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.201801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355010 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.000 local terms energy: -172.925525 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -51.547 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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -596.179606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224600 (E_RNA) where: Base-Base interactions energy: -445.123 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.156 local terms energy: -150.945489 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -583.030736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.611866 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.001 local terms energy: -153.093976 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -584.831092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.831092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115501 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.086 local terms energy: -161.231711 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -50.751 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -569.105799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258576 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.003 local terms energy: -152.465483 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -579.572245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178039 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.007 local terms energy: -153.960999 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -572.137528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.241309 (E_RNA) where: Base-Base interactions energy: -422.733 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.007 local terms energy: -149.502007 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.981 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -563.143943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783986 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -160.819 Base-Backbone interact. energy: 2.691 local terms energy: -150.612059 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -494.955901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.955901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.852338 (E_RNA) where: Base-Base interactions energy: -374.654 where: short stacking energy: -137.697 Base-Backbone interact. energy: 3.104 local terms energy: -127.302672 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -600.533775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641652 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.001 local terms energy: -158.214596 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -601.455971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.864302 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.004 local terms energy: -165.668227 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.083 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.926760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301600 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.166 local terms energy: -162.581287 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.062 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -595.114394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.218023 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.000 local terms energy: -164.420723 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.921 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -579.144376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.546468 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.001 local terms energy: -156.072789 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.690 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -572.484451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831281 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.003 local terms energy: -140.535949 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -565.848259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.848259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.180929 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -141.748459 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -46.404 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -563.322266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852740 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.002 local terms energy: -147.106780 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -560.095327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.095327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358017 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.003 local terms energy: -143.839607 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.691 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: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -478.247267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.247267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605043 (E_RNA) where: Base-Base interactions energy: -369.516 where: short stacking energy: -133.801 Base-Backbone interact. energy: 2.422 local terms energy: -116.510551 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 5.358 (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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -601.044635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.390490 (E_RNA) where: Base-Base interactions energy: -442.910 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.001 local terms energy: -158.791232 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -602.721572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.104142 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.010 local terms energy: -171.134667 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -605.303502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.303502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.443016 (E_RNA) where: Base-Base interactions energy: -444.603 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.023 local terms energy: -160.991108 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -591.770588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152069 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.005 local terms energy: -156.522560 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.502 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: 390 Temperature: 1.100000 Total energy: -573.598631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166332 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.002 local terms energy: -152.081412 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -568.756833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.756833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.021214 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.327 local terms energy: -157.069626 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -571.821111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440080 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.005 local terms energy: -152.037490 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -552.863980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.863980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.365139 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.002 local terms energy: -140.312359 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -48.342 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -546.391852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.391852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.126721 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.238 local terms energy: -135.754588 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -485.521253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.536033 (E_RNA) where: Base-Base interactions energy: -365.584 where: short stacking energy: -133.336 Base-Backbone interact. energy: -1.311 local terms energy: -120.640556 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -606.694566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050934 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.008 local terms energy: -162.940443 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -602.422862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.422862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.593070 (E_RNA) where: Base-Base interactions energy: -447.392 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -156.465596 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -596.400740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.654811 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.004 local terms energy: -159.470851 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.925 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: 391 Temperature: 1.050000 Total energy: -584.844997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.844997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.412452 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.000 local terms energy: -166.693672 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -580.032449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255511 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.317 local terms energy: -145.023792 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -568.394508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.394508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494359 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.002 local terms energy: -148.399405 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -572.638867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.638867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676612 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -141.345807 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -561.427832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.427832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944783 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.125 local terms energy: -148.761710 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -47.947 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -561.878135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086657 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -164.463 Base-Backbone interact. energy: 2.564 local terms energy: -131.693655 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -48.813 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -487.917013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.917013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.404827 (E_RNA) where: Base-Base interactions energy: -362.709 where: short stacking energy: -124.070 Base-Backbone interact. energy: 2.192 local terms energy: -127.888036 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -39.184 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -612.528849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.528849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.742595 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.280 local terms energy: -174.194614 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -51.237 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -605.094992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.094992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.515117 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.007 local terms energy: -168.620398 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.016 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -590.314695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.314695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531889 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.007 local terms energy: -158.428797 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.597 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: 392 Temperature: 1.050000 Total energy: -601.213028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424821 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.298 local terms energy: -155.456863 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -586.979614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013774 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.001 local terms energy: -152.657566 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.477 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -573.051796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.051796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482692 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.002 local terms energy: -149.437694 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -575.279571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.279571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.974659 (E_RNA) where: Base-Base interactions energy: -433.789 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.240 local terms energy: -143.704165 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -556.357769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.583837 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.002 local terms energy: -147.396853 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -47.131 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: 392 Temperature: 1.300000 Total energy: -567.585096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643798 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.001 local terms energy: -149.821359 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -51.825 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -485.708321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.443993 (E_RNA) where: Base-Base interactions energy: -357.172 where: short stacking energy: -125.148 Base-Backbone interact. energy: -0.598 local terms energy: -130.674182 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -609.090575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.090575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.147709 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -173.369 Base-Backbone interact. energy: -0.002 local terms energy: -160.907136 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -601.257744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.257744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406916 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.000 local terms energy: -165.514710 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.031 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -596.768836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.966138 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.122 local terms energy: -166.530366 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -50.023 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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -597.730531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863814 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.001 local terms energy: -159.233942 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.207 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -583.717035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879966 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.042 local terms energy: -151.778069 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -590.367856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.367856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691759 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.042 local terms energy: -156.594647 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -562.999353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280966 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.047 local terms energy: -141.144523 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -557.712254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843278 (E_RNA) where: Base-Base interactions energy: -413.685 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.010 local terms energy: -144.149195 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -551.724217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.724217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463760 (E_RNA) where: Base-Base interactions energy: -410.547 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.002 local terms energy: -141.913854 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -485.658901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.658901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.083449 (E_RNA) where: Base-Base interactions energy: -365.217 where: short stacking energy: -131.275 Base-Backbone interact. energy: -0.392 local terms energy: -120.475164 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -36.603 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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -609.496293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643413 (E_RNA) where: Base-Base interactions energy: -443.087 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.000 local terms energy: -166.556195 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -605.992802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.992802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.183244 (E_RNA) where: Base-Base interactions energy: -449.097 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.001 local terms energy: -158.134581 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -599.586477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.586477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724507 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.002 local terms energy: -170.889626 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.881 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -585.076685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.399934 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.243 local terms energy: -148.085931 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.605 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -583.081206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.081206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397423 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.630 local terms energy: -152.318448 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -49.306 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: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -590.018067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136814 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.002 local terms energy: -165.075863 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -558.799947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549306 (E_RNA) where: Base-Base interactions energy: -412.055 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.757 local terms energy: -146.754720 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -553.611286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.611286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940239 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.002 local terms energy: -134.247908 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -535.387765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.645734 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.242 local terms energy: -124.678339 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -493.768278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.666088 (E_RNA) where: Base-Base interactions energy: -369.444 where: short stacking energy: -137.117 Base-Backbone interact. energy: -1.291 local terms energy: -124.930952 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.318687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.318687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505468 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.001 local terms energy: -168.947882 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -599.642398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.642398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.743037 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.001 local terms energy: -157.014187 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -598.633521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672058 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.006 local terms energy: -164.647898 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.684 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: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -594.452018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.643092 (E_RNA) where: Base-Base interactions energy: -443.776 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.123 local terms energy: -150.744744 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.824 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: 395 Temperature: 1.100000 Total energy: -592.883582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.204475 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.005 local terms energy: -164.916466 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -585.283064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.283064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370221 (E_RNA) where: Base-Base interactions energy: -430.153 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.003 local terms energy: -155.213687 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -562.161933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.161933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.607518 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.043 local terms energy: -141.823342 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -547.954334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483841 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.003 local terms energy: -149.694962 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -555.437624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.685002 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.337 local terms energy: -133.911701 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.244 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -508.985731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.985731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.300585 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -145.031 Base-Backbone interact. energy: 4.687 local terms energy: -125.697503 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -603.686101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.686101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.131357 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.001 local terms energy: -160.194239 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -51.330 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: 396 Temperature: 0.950000 Total energy: -601.561179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661729 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -176.323 Base-Backbone interact. energy: -0.001 local terms energy: -159.587088 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.932 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -591.465838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.689863 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.002 local terms energy: -156.692081 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -50.461 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -595.261443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651453 (E_RNA) where: Base-Base interactions energy: -438.476 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.280 local terms energy: -156.895273 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.289 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -594.431373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.431373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556446 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.002 local terms energy: -159.054695 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -585.579130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.850382 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.000 local terms energy: -162.704723 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.409 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: 396 Temperature: 1.200000 Total energy: -567.249687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577611 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.001 local terms energy: -157.095502 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -542.306033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.306033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432372 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.043 local terms energy: -120.558437 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -558.983374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.338987 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.004 local terms energy: -133.087897 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.649 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -491.111527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.111527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.753059 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -139.099 Base-Backbone interact. energy: 1.769 local terms energy: -127.979835 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 2.642 (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: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -603.265661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345153 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.000 local terms energy: -164.933065 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -603.279992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.279992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574722 (E_RNA) where: Base-Base interactions energy: -445.903 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.003 local terms energy: -157.669173 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.202 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -596.294567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.294567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706836 (E_RNA) where: Base-Base interactions energy: -436.338 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.003 local terms energy: -160.365557 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -588.786274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019584 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.003 local terms energy: -159.427267 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -47.674 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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -596.174119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353406 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.000 local terms energy: -168.597831 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.122 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -568.721496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.721496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803223 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -163.371 Base-Backbone interact. energy: 0.611 local terms energy: -144.700404 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -565.035265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467015 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.007 local terms energy: -156.233278 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -549.131500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.131500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376963 (E_RNA) where: Base-Base interactions energy: -411.975 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.003 local terms energy: -137.398800 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -546.633409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452199 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.020 local terms energy: -134.579037 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -486.450826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.450826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.771467 (E_RNA) where: Base-Base interactions energy: -362.611 where: short stacking energy: -128.415 Base-Backbone interact. energy: 1.103 local terms energy: -126.263370 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -612.696204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.696204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.868184 (E_RNA) where: Base-Base interactions energy: -450.361 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.001 local terms energy: -162.506366 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.943 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -607.292353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.729551 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.590 local terms energy: -165.651851 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -587.807233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.807233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037156 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.002 local terms energy: -155.008723 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -590.969827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316230 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.002 local terms energy: -171.401337 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.547 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -599.437391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.931898 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.002 local terms energy: -159.492558 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -46.766 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -563.902697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276621 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.039 local terms energy: -142.877808 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -552.110753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.110753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492091 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.044 local terms energy: -154.307931 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -554.641696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.641696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.145139 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.002 local terms energy: -138.773304 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.773 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: 398 Temperature: 1.300000 Total energy: -568.815390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.815390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.043705 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.005 local terms energy: -145.787086 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -494.077472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.077472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.188090 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -132.988 Base-Backbone interact. energy: -1.043 local terms energy: -116.882012 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.346367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.346367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451747 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -163.863632 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.445 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -598.106826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451738 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.001 local terms energy: -163.312708 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -592.297377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.594206 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.005 local terms energy: -166.930504 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -592.592832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.592832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.924877 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.003 local terms energy: -161.197644 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.891 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -580.600051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.600051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.691483 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.289 local terms energy: -147.104818 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -571.871892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992890 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.001 local terms energy: -147.773561 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -567.747943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.747943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921504 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.129 local terms energy: -143.142802 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -553.423421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.209520 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.044 local terms energy: -138.952144 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -560.949004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.949004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395293 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -159.896 Base-Backbone interact. energy: 1.966 local terms energy: -147.028104 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -494.287492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.287492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.527717 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.565 local terms energy: -118.979722 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -595.937147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149794 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.019 local terms energy: -164.580931 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -596.476631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746815 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.001 local terms energy: -153.827874 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -602.853995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.853995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.111951 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.001 local terms energy: -164.648607 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.835111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020644 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.045 local terms energy: -154.479971 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -50.450 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -582.948289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305114 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -151.616828 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -584.420793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471858 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.005 local terms energy: -154.438411 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.530 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -565.938590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.938590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.100176 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.027 local terms energy: -150.227291 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -562.686395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.686395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836309 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -154.194 Base-Backbone interact. energy: 0.718 local terms energy: -152.225482 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.004 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -562.084445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.084445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663527 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.283 local terms energy: -133.465543 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -48.710 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -485.233072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.233072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.501049 (E_RNA) where: Base-Base interactions energy: -351.424 where: short stacking energy: -128.179 Base-Backbone interact. energy: 0.927 local terms energy: -137.004033 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -35.652 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -610.937237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.937237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.105114 (E_RNA) where: Base-Base interactions energy: -450.226 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.000 local terms energy: -160.879214 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.506 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -598.863956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.863956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320778 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.002 local terms energy: -165.746931 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.179 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -598.782811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.160699 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.004 local terms energy: -168.589358 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -585.351135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.616315 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.011 local terms energy: -147.401933 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -46.732 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -598.195561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339859 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.606 local terms energy: -156.927230 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -579.272924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721344 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.299 local terms energy: -149.868349 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -577.923382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.923382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079563 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.006 local terms energy: -147.641531 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.559 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: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -567.875851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.128872 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.001 local terms energy: -151.308688 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -49.788 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: 401 Temperature: 1.300000 Total energy: -543.787633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.177334 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.002 local terms energy: -142.853829 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.696 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -472.156547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.156547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.740310 (E_RNA) where: Base-Base interactions energy: -361.969 where: short stacking energy: -131.951 Base-Backbone interact. energy: 3.467 local terms energy: -116.238404 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -606.839795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.839795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.917742 (E_RNA) where: Base-Base interactions energy: -449.898 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.001 local terms energy: -157.019145 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.685 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -601.930705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.151713 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.013 local terms energy: -167.193156 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -595.043921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348783 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.003 local terms energy: -154.580279 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -591.363442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.363442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617665 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.003 local terms energy: -163.542323 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.042 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -588.753361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.881410 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.001 local terms energy: -158.654602 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -585.392730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.392730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.712163 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.001 local terms energy: -153.293560 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -570.408471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.408471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482322 (E_RNA) where: Base-Base interactions energy: -417.274 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.001 local terms energy: -153.381187 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -566.581716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.581716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.542729 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.160 local terms energy: -145.638649 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -535.393565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.393565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.364669 (E_RNA) where: Base-Base interactions energy: -400.990 where: short stacking energy: -152.330 Base-Backbone interact. energy: -0.317 local terms energy: -135.058154 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -484.145550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.707389 (E_RNA) where: Base-Base interactions energy: -355.000 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.440 local terms energy: -131.266819 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -40.839 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -610.320064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.757531 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.001 local terms energy: -171.282948 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -50.807 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -609.746331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.746331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.064211 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.002 local terms energy: -169.457577 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.071 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -594.388282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459757 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.002 local terms energy: -158.323334 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -47.043 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -588.257820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.939150 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.020 local terms energy: -158.950557 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.552 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: 403 Temperature: 1.100000 Total energy: -582.551867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.551867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959081 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.001 local terms energy: -163.532332 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -579.809059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096835 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.000 local terms energy: -145.362533 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -574.090337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.422127 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.158 local terms energy: -145.399415 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -48.181 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: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -562.303803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.303803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805550 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.014 local terms energy: -152.373329 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -553.299787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.299787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450337 (E_RNA) where: Base-Base interactions energy: -416.934 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.002 local terms energy: -136.733986 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -504.432644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.261667 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -137.620 Base-Backbone interact. energy: 2.327 local terms energy: -136.142621 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -604.548667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.548667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772337 (E_RNA) where: Base-Base interactions energy: -445.676 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.003 local terms energy: -159.094001 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -600.314573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758385 (E_RNA) where: Base-Base interactions energy: -443.741 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.001 local terms energy: -157.016343 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -596.572782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.572782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.722023 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.000 local terms energy: -157.529603 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.401 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -574.629007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937769 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.250 local terms energy: -154.878541 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.352 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: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -575.516090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.899870 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.001 local terms energy: -145.354278 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -574.215752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.215752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.742755 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.001 local terms energy: -150.313886 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -578.117146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.117146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404467 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.009 local terms energy: -152.373129 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.459 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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -566.450201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.450201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065357 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.000 local terms energy: -151.326839 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -547.744110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.744110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923611 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.025 local terms energy: -136.059976 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -501.574585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.574585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.937703 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.410 local terms energy: -118.218574 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -38.616 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.136041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.136041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.261210 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.001 local terms energy: -167.909042 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.735 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.399718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.842457 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.001 local terms energy: -162.007565 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -605.997922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.997922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050532 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.177 local terms energy: -164.383998 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -53.253 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: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -592.781674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.781674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949421 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.001 local terms energy: -157.203688 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -572.968348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.968348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.165076 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.045 local terms energy: -157.554548 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.275 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -587.200196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.200196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540353 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.000 local terms energy: -160.704584 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -579.959286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.274870 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -155.092091 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -569.130291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.595038 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.001 local terms energy: -153.786273 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.171 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: 405 Temperature: 1.300000 Total energy: -543.314328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.314328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.626173 (E_RNA) where: Base-Base interactions energy: -406.266 where: short stacking energy: -153.985 Base-Backbone interact. energy: 0.728 local terms energy: -138.088111 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -46.828 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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -496.205608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.205608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.061493 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -136.430 Base-Backbone interact. energy: 0.747 local terms energy: -136.568598 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -605.748995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.006484 (E_RNA) where: Base-Base interactions energy: -450.988 where: short stacking energy: -177.688 Base-Backbone interact. energy: -0.001 local terms energy: -155.018024 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -602.205975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.691970 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.003 local terms energy: -162.340522 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -596.920247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.410337 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.004 local terms energy: -165.371278 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -589.182417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.182417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.278198 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.001 local terms energy: -160.447718 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -47.651 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: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -585.439118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.439118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792198 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.007 local terms energy: -162.639242 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -582.037819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177099 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.157 local terms energy: -153.200363 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -568.088041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.088041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.123065 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.002 local terms energy: -142.902628 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -48.518 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -569.013779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.013779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607289 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -167.517 Base-Backbone interact. energy: 0.401 local terms energy: -146.876347 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -554.903896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431204 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.010 local terms energy: -142.301392 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -45.799 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -495.979957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.979957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.034406 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -140.634 Base-Backbone interact. energy: 0.118 local terms energy: -119.319394 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -615.548674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.548674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.750204 (E_RNA) where: Base-Base interactions energy: -452.094 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.009 local terms energy: -163.646588 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.240 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -607.353791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.353791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.464409 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -173.659 Base-Backbone interact. energy: -0.002 local terms energy: -166.356189 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -591.018139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.044769 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.001 local terms energy: -155.706060 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.844 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -595.130699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.130699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386845 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.001 local terms energy: -159.130484 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -584.304743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789642 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.000 local terms energy: -154.164342 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -581.993302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065528 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.002 local terms energy: -158.905318 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -51.132 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.983625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.983625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496265 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.007 local terms energy: -148.452095 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -563.800965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.800965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.991488 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.008 local terms energy: -145.813359 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -47.940 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -559.234682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.234682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561180 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.001 local terms energy: -144.748108 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -50.051 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -495.801021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.801021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302994 (E_RNA) where: Base-Base interactions energy: -376.086 where: short stacking energy: -141.031 Base-Backbone interact. energy: 3.604 local terms energy: -123.821318 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -38.119 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.158737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.158737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.357572 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.011 local terms energy: -168.854494 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -605.868779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.868779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.053695 (E_RNA) where: Base-Base interactions energy: -448.144 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.000 local terms energy: -157.909580 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -586.058341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.058341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338609 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.042 local terms energy: -156.684335 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -602.269413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.269413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.400831 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.094 local terms energy: -163.468343 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -50.550 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -585.190757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.190757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368382 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.004 local terms energy: -153.267060 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -582.237215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383980 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.001 local terms energy: -145.624937 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.500 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: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -556.494548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.921665 (E_RNA) where: Base-Base interactions energy: -410.803 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.002 local terms energy: -146.116442 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.215 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -567.990667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493093 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.009 local terms energy: -148.731100 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -557.532136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803495 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.003 local terms energy: -137.679154 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -46.779 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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -497.137148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.137148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.012550 (E_RNA) where: Base-Base interactions energy: -383.035 where: short stacking energy: -139.806 Base-Backbone interact. energy: 0.588 local terms energy: -115.565284 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -615.375349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.375349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.713841 (E_RNA) where: Base-Base interactions energy: -448.014 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.294 local terms energy: -167.405933 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -608.410532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.597784 (E_RNA) where: Base-Base interactions energy: -448.907 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.002 local terms energy: -159.688513 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -595.655874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.121308 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.005 local terms energy: -156.308644 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -589.264361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512734 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.003 local terms energy: -156.927774 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.298 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: 409 Temperature: 1.100000 Total energy: -581.566449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.566449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651836 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.002 local terms energy: -154.447976 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.279 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -567.721517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.201710 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.006 local terms energy: -145.702453 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -583.631123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041498 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.580 local terms energy: -148.015099 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -50.299 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -562.111723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.111723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.743733 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.000 local terms energy: -148.070351 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -549.936872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.936872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.422744 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.010 local terms energy: -140.737826 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -47.319 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -511.532304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.532304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.042852 (E_RNA) where: Base-Base interactions energy: -375.944 where: short stacking energy: -137.175 Base-Backbone interact. energy: 0.267 local terms energy: -137.365963 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.310 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -613.485758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.485758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.590769 (E_RNA) where: Base-Base interactions energy: -449.191 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.001 local terms energy: -164.398009 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -53.537 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: 410 Temperature: 0.950000 Total energy: -607.657432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.657432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713879 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.001 local terms energy: -166.135781 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -597.395679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.395679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479548 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.003 local terms energy: -154.825167 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -582.734172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136064 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -143.292792 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -47.449 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -571.429024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121030 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.001 local terms energy: -155.296610 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -573.587864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.977654 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.157 local terms energy: -150.798729 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -566.393144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.393144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.758364 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.002 local terms energy: -136.205588 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -553.698785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.698785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.215474 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.006 local terms energy: -149.064873 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.728 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -559.604385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.604385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.959131 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.043 local terms energy: -150.702450 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -46.006 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: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -500.992795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.992795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785457 (E_RNA) where: Base-Base interactions energy: -378.706 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.439 local terms energy: -122.641197 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -611.012549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.012549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.418647 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -178.589 Base-Backbone interact. energy: -0.001 local terms energy: -166.207596 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -599.456054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.456054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579624 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.001 local terms energy: -157.564316 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.994 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -599.773134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.773134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985114 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.002 local terms energy: -164.700470 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -51.925 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -585.897912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.897912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997465 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.000 local terms energy: -158.015188 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -589.151242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.151242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214863 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.003 local terms energy: -153.969448 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.016 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -584.377401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491727 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.001 local terms energy: -149.199120 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -570.206239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373275 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.010 local terms energy: -150.666055 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -557.461982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.461982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808037 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.001 local terms energy: -139.745661 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -562.660344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.660344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898452 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.146 local terms energy: -151.971066 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -506.566805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.566805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.237076 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -137.243 Base-Backbone interact. energy: -0.166 local terms energy: -124.729800 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -39.731 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -612.782996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.782996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.001170 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.001 local terms energy: -164.253294 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -615.554553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.927754 (E_RNA) where: Base-Base interactions energy: -445.303 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.002 local terms energy: -170.622870 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -604.086546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476913 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -171.020 Base-Backbone interact. energy: 0.992 local terms energy: -169.222166 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -602.279125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759125 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.001 local terms energy: -160.986162 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -588.553893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.553893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975117 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.001 local terms energy: -152.693687 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -570.415078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819668 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.291 local terms energy: -149.538040 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.799 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -568.180607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.180607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658857 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.001 local terms energy: -154.330475 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -561.798918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178021 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -163.625 Base-Backbone interact. energy: 0.900 local terms energy: -146.222915 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -49.076 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: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -552.093503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.093503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.674909 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.005 local terms energy: -138.341011 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -498.802188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.802188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.967851 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -136.032 Base-Backbone interact. energy: 1.001 local terms energy: -126.782553 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -613.796613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.796613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.903237 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.518 local terms energy: -172.799117 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -51.264 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -609.272318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.272318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.366220 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.001 local terms energy: -164.997812 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -51.795 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -603.549692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.549692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.612935 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.001 local terms energy: -163.396614 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.896 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -595.450418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.450418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017630 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.000 local terms energy: -165.920907 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -604.533433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.533433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088096 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.123 local terms energy: -164.819307 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -588.537986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336100 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.004 local terms energy: -154.971258 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -572.209765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.308307 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.240 local terms energy: -133.565421 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.944 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: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -562.475496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167056 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.001 local terms energy: -143.804191 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.679 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -553.853160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193971 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.001 local terms energy: -147.686958 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.406 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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -499.786307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.786307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.248868 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -138.924 Base-Backbone interact. energy: 2.435 local terms energy: -129.586697 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -617.414828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.414828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.720249 (E_RNA) where: Base-Base interactions energy: -449.042 where: short stacking energy: -176.267 Base-Backbone interact. energy: -0.001 local terms energy: -169.153581 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -608.879625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.879625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.006984 (E_RNA) where: Base-Base interactions energy: -445.803 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.000 local terms energy: -163.203121 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -608.697455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.697455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.876383 (E_RNA) where: Base-Base interactions energy: -443.614 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.001 local terms energy: -165.261464 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.425 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: 414 Temperature: 1.050000 Total energy: -590.115685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411976 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.001 local terms energy: -145.562940 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -50.004 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -590.097376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.097376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.274434 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.011 local terms energy: -150.225110 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -51.773 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -577.280743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.280743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495563 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.012 local terms energy: -155.400862 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -564.996404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.289024 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.006 local terms energy: -154.863031 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.620 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -566.134036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.134036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137247 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.005 local terms energy: -151.977995 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -507.348804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.348804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.844206 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.208 local terms energy: -124.718531 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 1.495 (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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -549.211008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.787725 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.004 local terms energy: -154.113627 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -607.535411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.535411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.893188 (E_RNA) where: Base-Base interactions energy: -445.045 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.001 local terms energy: -162.847907 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -50.530 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -612.140018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.140018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.250445 (E_RNA) where: Base-Base interactions energy: -458.211 where: short stacking energy: -179.175 Base-Backbone interact. energy: -0.001 local terms energy: -154.038314 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.869 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: 415 Temperature: 1.000000 Total energy: -601.227459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.227459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.509769 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.024 local terms energy: -166.587113 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -592.592496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.592496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932125 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.001 local terms energy: -158.000412 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -589.984140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.291885 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.000 local terms energy: -158.409269 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.488 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: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -577.906504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234135 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.043 local terms energy: -157.082845 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.877 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -573.913732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.913732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136155 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.009 local terms energy: -144.833126 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -48.374 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -569.671701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306885 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.004 local terms energy: -149.756456 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -475.673805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.673805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.986882 (E_RNA) where: Base-Base interactions energy: -366.379 where: short stacking energy: -136.518 Base-Backbone interact. energy: -0.540 local terms energy: -112.067946 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -540.474737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.474737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746762 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.001 local terms energy: -131.846351 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -612.749494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.749494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.788583 (E_RNA) where: Base-Base interactions energy: -442.912 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.002 local terms energy: -169.874986 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.511 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: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -613.862378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.862378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.255323 (E_RNA) where: Base-Base interactions energy: -443.032 where: short stacking energy: -175.004 Base-Backbone interact. energy: -0.001 local terms energy: -171.222261 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -49.895 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -601.963872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281341 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.075 local terms energy: -165.934606 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -591.521815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733220 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.001 local terms energy: -160.087151 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -586.513918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901214 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.001 local terms energy: -144.365920 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -586.599464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795467 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.007 local terms energy: -149.918540 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.019 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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -579.260785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787820 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.001 local terms energy: -151.723762 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -47.370 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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -573.605571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080010 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.003 local terms energy: -150.214625 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -534.865103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.865103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.081684 (E_RNA) where: Base-Base interactions energy: -391.105 where: short stacking energy: -143.397 Base-Backbone interact. energy: -0.162 local terms energy: -143.815527 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -490.349827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.349827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.906836 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -134.293 Base-Backbone interact. energy: 1.750 local terms energy: -122.351702 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -34.343 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -610.009820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.009820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.322934 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.001 local terms energy: -168.622582 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.905 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -604.732501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.732501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055788 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.000 local terms energy: -161.834378 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -598.270787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632645 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.000 local terms energy: -160.504843 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -587.841023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891003 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.122 local terms energy: -153.179852 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -51.728 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -583.059439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251053 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.002 local terms energy: -149.981057 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.797457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.871342 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.009 local terms energy: -147.858868 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -565.343880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.343880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533180 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.619 local terms energy: -141.838962 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.212 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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -559.193313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.193313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779264 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.015 local terms energy: -147.099508 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -49.421 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -542.910911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373943 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.009 local terms energy: -135.065063 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -47.571 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -492.217564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.217564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.032650 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.087 local terms energy: -126.517699 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -614.882439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.055463 (E_RNA) where: Base-Base interactions energy: -452.647 where: short stacking energy: -177.819 Base-Backbone interact. energy: -0.001 local terms energy: -162.406807 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.081 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -604.633263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.911977 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.001 local terms energy: -162.991098 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -595.213023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.213023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.347520 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.000 local terms energy: -154.907811 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -591.399534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.763984 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.001 local terms energy: -159.917162 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -579.755914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.755914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.130138 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.000 local terms energy: -148.743460 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -576.204854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970725 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.003 local terms energy: -147.192263 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.762 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: 418 Temperature: 1.200000 Total energy: -569.118269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262187 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.003 local terms energy: -154.439008 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -564.494291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.784003 (E_RNA) where: Base-Base interactions energy: -424.916 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.002 local terms energy: -139.866088 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -46.491 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: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -545.866490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.172104 (E_RNA) where: Base-Base interactions energy: -408.804 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.003 local terms energy: -137.364796 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -44.874 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -459.711101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.711101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.558142 (E_RNA) where: Base-Base interactions energy: -348.081 where: short stacking energy: -129.032 Base-Backbone interact. energy: 0.124 local terms energy: -115.600361 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -617.667755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.667755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.802603 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -178.615 Base-Backbone interact. energy: -0.011 local terms energy: -171.037726 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -607.737734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.737734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032228 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.009 local terms energy: -176.262469 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.262 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: 419 Temperature: 1.000000 Total energy: -600.124928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.426456 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.002 local terms energy: -169.609166 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.519 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: 419 Temperature: 1.050000 Total energy: -577.306112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.306112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.469958 (E_RNA) where: Base-Base interactions energy: -436.410 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.319 local terms energy: -140.862943 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.164 (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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -589.914237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184372 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.001 local terms energy: -158.947229 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -584.083462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.083462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620190 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.591 local terms energy: -160.100690 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -50.958 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: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -568.437547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738352 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.239 local terms energy: -136.004042 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -569.799142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276840 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.213 local terms energy: -144.251669 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -552.692244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.692244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307934 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.056 local terms energy: -140.632630 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -48.101 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: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -492.482408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.482408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.538008 (E_RNA) where: Base-Base interactions energy: -369.435 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.398 local terms energy: -124.705587 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -614.865067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.865067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.064463 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.001 local terms energy: -166.036266 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -598.179973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627362 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.001 local terms energy: -161.434559 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -604.770927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.770927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.962853 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.043 local terms energy: -161.892907 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -589.590288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.590288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924529 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.005 local terms energy: -158.914264 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -581.770870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.770870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.973830 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.001 local terms energy: -149.797628 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -578.501964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.609364 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.000 local terms energy: -160.081012 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -579.366681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.500711 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -158.001 Base-Backbone interact. energy: 0.194 local terms energy: -159.246775 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -575.373718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.754805 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.008 local terms energy: -150.352503 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -558.176651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.176651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701837 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.476 local terms energy: -146.840559 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -484.060499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.060499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.527839 (E_RNA) where: Base-Base interactions energy: -356.382 where: short stacking energy: -133.811 Base-Backbone interact. energy: 0.441 local terms energy: -130.586971 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -616.439821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.439821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.939372 (E_RNA) where: Base-Base interactions energy: -451.181 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.013 local terms energy: -165.745313 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -607.555082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769809 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.001 local terms energy: -170.334933 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -52.954 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -607.556926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.601746 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.001 local terms energy: -166.780440 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.425380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.425380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718884 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.000 local terms energy: -161.838667 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -49.269 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: 421 Temperature: 1.100000 Total energy: -582.444380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.663804 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.001 local terms energy: -157.218294 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.954 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -573.944359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.944359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342171 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.240 local terms energy: -156.185686 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -566.341536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754830 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.575 local terms energy: -149.664312 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.457 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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -565.812491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.812491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392513 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.041 local terms energy: -148.369651 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -50.235 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -558.540158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256088 (E_RNA) where: Base-Base interactions energy: -408.596 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.842 local terms energy: -149.818743 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -492.524597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.524597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.957759 (E_RNA) where: Base-Base interactions energy: -357.424 where: short stacking energy: -132.046 Base-Backbone interact. energy: 0.045 local terms energy: -137.578653 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 2.433 (S_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: 422 Temperature: 0.900000 Total energy: -607.164321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.164321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.353741 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.001 local terms energy: -162.585719 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -48.290 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -604.351340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.393913 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.002 local terms energy: -167.200785 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -594.927899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142440 (E_RNA) where: Base-Base interactions energy: -443.941 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.002 local terms energy: -151.199647 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.645 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -597.303140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503276 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.122 local terms energy: -162.209539 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.988 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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -576.675927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.140584 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.002 local terms energy: -147.612741 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -584.091219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.091219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.205582 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.005 local terms energy: -145.855029 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -575.162836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572050 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.000 local terms energy: -154.642320 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.898 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -569.796466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927150 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.258 local terms energy: -154.243271 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -501.757314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.757314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.835570 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -136.222 Base-Backbone interact. energy: 2.262 local terms energy: -133.414289 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -38.898 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -547.793592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.297519 (E_RNA) where: Base-Base interactions energy: -407.271 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.023 local terms energy: -141.004050 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.860185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.230478 (E_RNA) where: Base-Base interactions energy: -448.547 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.682681 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.339 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -601.754129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.754129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.503640 (E_RNA) where: Base-Base interactions energy: -444.967 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.001 local terms energy: -157.534663 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.312 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -610.137918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.137918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524199 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.000 local terms energy: -168.533968 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.493 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -584.543363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.226792 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.042 local terms energy: -152.877266 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.877 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: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -589.234273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291568 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.002 local terms energy: -152.244855 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -52.248 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -581.412414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768265 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.023 local terms energy: -168.930916 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -52.339 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -579.975366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488064 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.280 local terms energy: -152.100122 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -45.568 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -566.334987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.334987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650226 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.030 local terms energy: -151.159700 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -487.637689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.637689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.588229 (E_RNA) where: Base-Base interactions energy: -367.503 where: short stacking energy: -138.886 Base-Backbone interact. energy: 1.394 local terms energy: -122.479293 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -35.614 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: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -547.434549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.434549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645054 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.002 local terms energy: -140.909934 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -50.522 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -610.638651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.754730 (E_RNA) where: Base-Base interactions energy: -442.792 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.002 local terms energy: -167.961100 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.489 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -607.696252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.716891 (E_RNA) where: Base-Base interactions energy: -447.371 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.000 local terms energy: -160.346010 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.210 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: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -594.062180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.062180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.482361 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.002 local terms energy: -165.309816 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -598.272844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.786346 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.001 local terms energy: -160.273844 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.496 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: 424 Temperature: 1.100000 Total energy: -597.921787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.921787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942182 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.157 local terms energy: -164.368974 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.649 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -585.206881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.206881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574210 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.862 local terms energy: -159.560713 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.049 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -574.122752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577849 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.242 local terms energy: -157.968353 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -553.182118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421798 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.151 local terms energy: -139.710720 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -46.300 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: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -560.654409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.654409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519542 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.122 local terms energy: -146.436795 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -484.079680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.079680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177660 (E_RNA) where: Base-Base interactions energy: -357.153 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.057 local terms energy: -128.967322 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.580506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.580506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.742913 (E_RNA) where: Base-Base interactions energy: -455.339 where: short stacking energy: -177.908 Base-Backbone interact. energy: -0.239 local terms energy: -157.165057 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -612.503319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.503319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.816806 (E_RNA) where: Base-Base interactions energy: -446.799 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.000 local terms energy: -166.017660 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.557 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -599.465382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889125 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.001 local terms energy: -158.223656 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -599.046764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.046764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.224219 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -166.129 Base-Backbone interact. energy: 0.092 local terms energy: -163.032797 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -51.980 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -587.358329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.358329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.591367 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.006 local terms energy: -152.437709 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.814 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -585.996156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067442 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.002 local terms energy: -153.916413 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -48.953 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -572.633538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.886088 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.002 local terms energy: -148.851455 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -564.772414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.772414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999889 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.002 local terms energy: -144.318251 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.534 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: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -554.002940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448932 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.001 local terms energy: -135.620146 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -51.235 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -491.348289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.348289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.106137 (E_RNA) where: Base-Base interactions energy: -359.241 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.026 local terms energy: -132.839014 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -35.172 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -620.839674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.839674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.932937 (E_RNA) where: Base-Base interactions energy: -451.342 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.041 local terms energy: -169.549779 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -602.489023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.489023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.940389 (E_RNA) where: Base-Base interactions energy: -442.126 where: short stacking energy: -176.125 Base-Backbone interact. energy: -0.000 local terms energy: -160.814029 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -591.923105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340364 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.001 local terms energy: -162.044524 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -586.819552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099252 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.004 local terms energy: -158.447818 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -582.311354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.473426 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.002 local terms energy: -149.628173 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -580.200778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339310 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.005 local terms energy: -151.674386 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -573.242831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.242831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.617145 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.211 local terms energy: -152.856473 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -557.281484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.380457 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.280 local terms energy: -144.246649 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -47.710 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -552.107352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.464763 (E_RNA) where: Base-Base interactions energy: -418.421 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.000 local terms energy: -134.043489 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.213 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: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -489.675389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.675389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.045112 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -129.442 Base-Backbone interact. energy: 0.849 local terms energy: -135.024114 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -612.961505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.961505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.089051 (E_RNA) where: Base-Base interactions energy: -447.183 where: short stacking energy: -178.238 Base-Backbone interact. energy: -0.001 local terms energy: -165.905645 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -603.219108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.219108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496390 (E_RNA) where: Base-Base interactions energy: -448.326 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.001 local terms energy: -155.169517 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -47.558 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -597.504989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689618 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.005 local terms energy: -159.345544 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -591.483791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027870 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.082 local terms energy: -152.277669 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -590.733015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870508 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.126 local terms energy: -157.325271 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -577.367942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.582727 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.027 local terms energy: -146.937996 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -568.674854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919131 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.001 local terms energy: -147.960816 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -47.599 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -560.627735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.627735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797270 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.011 local terms energy: -145.842108 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.006 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: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -539.150212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.150212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484612 (E_RNA) where: Base-Base interactions energy: -402.745 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.002 local terms energy: -136.737858 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -45.741 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: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -487.709589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.709589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.074281 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -139.709 Base-Backbone interact. energy: -0.107 local terms energy: -122.842736 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -34.376 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -612.752515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.955675 (E_RNA) where: Base-Base interactions energy: -452.067 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.887639 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -606.790117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.093600 (E_RNA) where: Base-Base interactions energy: -447.405 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.001 local terms energy: -159.688037 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -597.146277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.446221 (E_RNA) where: Base-Base interactions energy: -431.425 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.001 local terms energy: -167.130811 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -585.925249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223484 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.004 local terms energy: -162.451845 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.641 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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -578.535346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886726 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.001 local terms energy: -153.349359 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.060 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -566.122693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289177 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.002 local terms energy: -144.574382 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -577.909981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.909981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.236423 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.007 local terms energy: -144.673137 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.902 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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -563.672568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.041112 (E_RNA) where: Base-Base interactions energy: -414.762 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.005 local terms energy: -149.273828 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.684 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: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -535.037899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.037899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.298491 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.045 local terms energy: -146.475010 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -46.894 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -491.537934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.537934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.681907 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.087 local terms energy: -124.748758 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -610.521909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.521909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.688340 (E_RNA) where: Base-Base interactions energy: -447.940 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.003 local terms energy: -162.745148 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -598.158250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004655 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.010 local terms energy: -159.228472 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -591.831669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055449 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.001 local terms energy: -154.144152 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.525 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -585.024269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187771 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.002 local terms energy: -147.992132 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.748 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: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -576.848451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.848451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882652 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.001 local terms energy: -150.358042 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -48.742 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -587.117448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.284334 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.213 local terms energy: -154.331002 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.673 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -563.262824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849885 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.001 local terms energy: -139.703773 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -549.631771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.631771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230803 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.003 local terms energy: -146.112214 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -46.947 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -545.700671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418859 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.009 local terms energy: -142.859489 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -50.554 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -492.890376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.890376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.345234 (E_RNA) where: Base-Base interactions energy: -352.897 where: short stacking energy: -135.911 Base-Backbone interact. energy: -0.024 local terms energy: -143.424033 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -602.660055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.660055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951802 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.004 local terms energy: -165.644339 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -607.747826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.747826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.895634 (E_RNA) where: Base-Base interactions energy: -443.626 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.181 local terms energy: -164.089103 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.677 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -603.744356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.087157 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.001 local terms energy: -159.429450 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -52.870 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -593.530877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000804 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.219 local terms energy: -163.423043 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -590.967407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.967407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.156772 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.000 local terms energy: -153.758355 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -581.497700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.497700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595460 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -162.319 Base-Backbone interact. energy: 0.493 local terms energy: -156.018449 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.640 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: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -559.089045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388836 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.002 local terms energy: -136.222169 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -50.352 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: 430 Temperature: 1.250000 Total energy: -562.337914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764037 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.002 local terms energy: -147.798092 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.129 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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -486.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.176318 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -138.332 Base-Backbone interact. energy: 0.623 local terms energy: -129.137413 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -554.512566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.512566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.255943 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.022 local terms energy: -143.993462 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -48.817 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -603.287814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.287814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496616 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.003 local terms energy: -157.860171 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.717 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -602.830954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997058 (E_RNA) where: Base-Base interactions energy: -447.655 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.003 local terms energy: -155.338580 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.185 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -591.824381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968574 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.679867 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -593.705104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.705104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865736 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.014 local terms energy: -156.875753 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.688 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: 431 Temperature: 1.100000 Total energy: -586.275149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.443316 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.004 local terms energy: -153.152722 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -49.104 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -573.104736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.104736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.252182 (E_RNA) where: Base-Base interactions energy: -426.256 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.003 local terms energy: -146.992809 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.011 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: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -561.374123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.374123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656849 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.001 local terms energy: -141.046355 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -579.621571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.962337 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.137 local terms energy: -160.259403 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.037 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: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -487.343605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.343605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.405142 (E_RNA) where: Base-Base interactions energy: -352.076 where: short stacking energy: -125.933 Base-Backbone interact. energy: 0.410 local terms energy: -136.739590 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -552.831961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.831961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.815847 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -163.665 Base-Backbone interact. energy: 3.494 local terms energy: -144.218746 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -610.220013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.220013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.431616 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.041 local terms energy: -163.687976 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.230 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -593.164784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394589 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.005 local terms energy: -152.525055 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -593.133544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.133544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.615147 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.211 local terms energy: -169.622034 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -585.860630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.328865 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.001 local terms energy: -155.769524 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -576.278206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.278206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387092 (E_RNA) where: Base-Base interactions energy: -425.435 where: short stacking energy: -161.987 Base-Backbone interact. energy: 0.567 local terms energy: -151.518789 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -568.373051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.768225 (E_RNA) where: Base-Base interactions energy: -416.426 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.005 local terms energy: -152.336490 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -556.007575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.450568 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.014 local terms energy: -145.512766 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -49.014 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: 432 Temperature: 1.250000 Total energy: -559.999018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.999018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574760 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.009 local terms energy: -133.174337 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -45.804 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -555.990657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.347333 (E_RNA) where: Base-Base interactions energy: -413.918 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.040 local terms energy: -142.388998 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -49.648 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: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -487.116018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.116018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.224635 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -144.272 Base-Backbone interact. energy: 0.792 local terms energy: -125.333762 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 3.109 (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: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -611.551171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.551171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.725774 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -176.278 Base-Backbone interact. energy: -0.042 local terms energy: -162.936534 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -599.818381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200319 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.241 local terms energy: -162.765698 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -601.172030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.533626 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.000 local terms energy: -158.772893 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -589.939331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503750 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.000 local terms energy: -157.327852 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -583.274010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540325 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.001 local terms energy: -144.934830 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -567.755017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970560 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.052 local terms energy: -149.859774 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -558.934567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535056 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.163 local terms energy: -144.506935 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -561.660390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.660390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797363 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.015 local terms energy: -144.362222 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -48.798 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -552.607292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447748 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.004 local terms energy: -144.279524 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -46.676 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: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -481.678447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.678447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.650500 (E_RNA) where: Base-Base interactions energy: -365.667 where: short stacking energy: -140.967 Base-Backbone interact. energy: 3.305 local terms energy: -122.287559 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -618.766606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.766606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.042708 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.001 local terms energy: -176.369319 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -609.572967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.572967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.646700 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.002 local terms energy: -168.079985 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -599.677885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.845020 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.002 local terms energy: -167.706541 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.181 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -588.302507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.302507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415164 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.002 local terms energy: -159.423262 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -49.251 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: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -573.583754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.583754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237417 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.494 local terms energy: -147.562940 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -581.364770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448749 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.123 local terms energy: -152.371942 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -51.746 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -558.814464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.814464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.060079 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.006 local terms energy: -135.896609 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -559.980148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.036243 (E_RNA) where: Base-Base interactions energy: -421.064 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.002 local terms energy: -138.969714 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -48.819 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -558.151400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.151400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357944 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.001 local terms energy: -144.821802 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -458.880180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.880180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.995454 (E_RNA) where: Base-Base interactions energy: -353.367 where: short stacking energy: -132.099 Base-Backbone interact. energy: 1.411 local terms energy: -111.039241 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -614.156513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.156513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.299106 (E_RNA) where: Base-Base interactions energy: -445.875 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.001 local terms energy: -169.333559 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -604.024266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.170671 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.002 local terms energy: -162.759987 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -605.638199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.638199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.707731 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.018 local terms energy: -162.211617 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.017 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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -584.982366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290670 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.001 local terms energy: -161.090928 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -580.831081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.167959 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -165.141 Base-Backbone interact. energy: 0.653 local terms energy: -158.067960 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -566.541611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.024634 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.292 local terms energy: -144.044579 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -575.080399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.080399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226962 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.003 local terms energy: -140.221610 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.826 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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -564.087200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.087200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249845 (E_RNA) where: Base-Base interactions energy: -421.202 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.607 local terms energy: -142.629102 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -561.348243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.771884 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.001 local terms energy: -148.400200 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -471.090255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.090255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.441794 (E_RNA) where: Base-Base interactions energy: -350.694 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.141 local terms energy: -121.606082 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 1.352 (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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.220851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.220851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.322054 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.009 local terms energy: -173.425775 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -52.735 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -596.617260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.617260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.984056 (E_RNA) where: Base-Base interactions energy: -435.519 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.004 local terms energy: -161.460452 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -600.732742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.027446 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.000 local terms energy: -161.815388 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.007 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -584.214327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.214327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857170 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.044 local terms energy: -145.350477 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.456 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -570.692318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.245647 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.001 local terms energy: -146.043060 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -580.103937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.103937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.557583 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -163.118 Base-Backbone interact. energy: 1.375 local terms energy: -154.688263 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.477 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -568.948270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668133 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.001 local terms energy: -151.786903 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -567.014979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459133 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.002 local terms energy: -141.833445 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -491.397921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.397921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.841279 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.234 local terms energy: -128.562528 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -553.321389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.321389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873774 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.293 local terms energy: -138.006692 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -614.334112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.334112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562571 (E_RNA) where: Base-Base interactions energy: -449.886 where: short stacking energy: -174.677 Base-Backbone interact. energy: -0.001 local terms energy: -164.675619 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -604.208390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.208390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.331000 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.001 local terms energy: -168.410663 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.494 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: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -599.978653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.978653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083057 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.000 local terms energy: -162.670392 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.774 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -585.666250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.666250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151820 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.123 local terms energy: -150.386341 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -563.957232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.957232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401540 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.042 local terms energy: -149.901850 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.444 (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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -576.550061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776682 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.048 local terms energy: -152.264712 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -570.388040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.388040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719221 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.008 local terms energy: -146.063601 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.734 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -501.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.784901 (E_RNA) where: Base-Base interactions energy: -374.434 where: short stacking energy: -140.489 Base-Backbone interact. energy: 3.819 local terms energy: -132.169803 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -559.886812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.692269 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.001 local terms energy: -143.526455 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -550.666950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.666950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.228619 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.333 local terms energy: -132.674818 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -615.068042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.068042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.295254 (E_RNA) where: Base-Base interactions energy: -447.338 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.000 local terms energy: -167.956928 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -50.523 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -606.529614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.529614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800128 (E_RNA) where: Base-Base interactions energy: -441.847 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.002 local terms energy: -164.951249 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.525 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: 438 Temperature: 1.000000 Total energy: -590.268656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576073 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.000 local terms energy: -156.209480 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -592.289038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.289038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648108 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.045 local terms energy: -159.083020 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -587.555620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.555620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767941 (E_RNA) where: Base-Base interactions energy: -427.983 where: short stacking energy: -164.506 Base-Backbone interact. energy: 3.237 local terms energy: -163.021057 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -566.533093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865441 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.007 local terms energy: -151.407756 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -579.833875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.046234 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.000 local terms energy: -154.982949 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -510.660532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.660532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.496176 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.056 local terms energy: -141.260191 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 3.836 (S_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: 438 Temperature: 1.300000 Total energy: -547.791984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060329 (E_RNA) where: Base-Base interactions energy: -407.155 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.004 local terms energy: -140.902070 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -563.450971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877338 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.300 local terms energy: -141.373265 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -47.752 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -605.747239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974688 (E_RNA) where: Base-Base interactions energy: -443.366 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.042 local terms energy: -162.566971 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -597.226360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.553447 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.000 local terms energy: -154.424567 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.375 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -593.645793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808024 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.002 local terms energy: -155.831674 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.334 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: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -590.985708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.985708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274993 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.003 local terms energy: -161.349536 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -584.784176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.784176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878733 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.016 local terms energy: -169.782653 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -576.370287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.515257 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -151.909 Base-Backbone interact. energy: 0.387 local terms energy: -159.301977 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -563.733090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.891634 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.001 local terms energy: -141.185457 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -563.556968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.969876 (E_RNA) where: Base-Base interactions energy: -423.017 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.044 local terms energy: -142.643890 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -498.497928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.497928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.757340 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -137.279 Base-Backbone interact. energy: 0.228 local terms energy: -132.236406 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -547.007969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.678906 (E_RNA) where: Base-Base interactions energy: -421.193 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.004 local terms energy: -126.481814 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -8.715 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -610.829738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.829738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.832905 (E_RNA) where: Base-Base interactions energy: -454.281 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.172 local terms energy: -156.379627 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -603.842087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.842087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918277 (E_RNA) where: Base-Base interactions energy: -450.321 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.001 local terms energy: -153.596098 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -599.850591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239050 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.001 local terms energy: -164.451693 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -587.320155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513800 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.003 local terms energy: -153.742084 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.596 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -584.027962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.027962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.219747 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.027 local terms energy: -155.709520 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -563.156289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.156289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.374405 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.005 local terms energy: -138.403853 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -560.538676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.538676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978668 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.003 local terms energy: -143.731531 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -46.937 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -559.934625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443086 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.001 local terms energy: -148.800923 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -553.570126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.570126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.950185 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.001 local terms energy: -136.691987 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -44.740 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: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -484.882439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.149185 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -141.982 Base-Backbone interact. energy: 2.435 local terms energy: -129.184953 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 5.267 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.310919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.310919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.494655 (E_RNA) where: Base-Base interactions energy: -439.523 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.005 local terms energy: -169.966650 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -601.146817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596787 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.002 local terms energy: -165.792817 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -601.735487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.735487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957566 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.241 local terms energy: -159.589041 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -51.380 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -591.308410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830286 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -164.000634 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.974 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: 441 Temperature: 1.100000 Total energy: -598.708096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909132 (E_RNA) where: Base-Base interactions energy: -444.399 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.001 local terms energy: -154.509007 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -576.408005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629093 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.029 local terms energy: -150.309088 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.845 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: 441 Temperature: 1.200000 Total energy: -564.292702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763148 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.001 local terms energy: -142.501087 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -49.017 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: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -564.450274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.787515 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.002 local terms energy: -148.885707 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -530.422791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.422791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.505779 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.169 local terms energy: -122.208029 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -468.096136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.096136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.568745 (E_RNA) where: Base-Base interactions energy: -344.535 where: short stacking energy: -116.820 Base-Backbone interact. energy: -0.240 local terms energy: -123.793285 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -611.478882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.478882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.681630 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.001 local terms energy: -167.747868 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -596.166972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.166972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478039 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.004 local terms energy: -154.228685 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -598.463461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.463461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554169 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.158 local terms energy: -161.422934 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -592.712257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887824 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.000 local terms energy: -159.609015 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -580.009950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.009950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512570 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.001 local terms energy: -151.509750 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -590.189264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520307 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.002 local terms energy: -160.161098 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -568.746719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.000775 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.003 local terms energy: -151.601135 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -51.307 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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -564.577320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944359 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.160 local terms energy: -146.807508 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -490.635990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.635990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.818546 (E_RNA) where: Base-Base interactions energy: -356.446 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.114 local terms energy: -137.257809 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 3.183 (S_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: 442 Temperature: 1.350000 Total energy: -543.604851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.604851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.040470 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.006 local terms energy: -124.785163 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.865988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.865988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883303 (E_RNA) where: Base-Base interactions energy: -447.671 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.009 local terms energy: -162.203516 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -612.151638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.151638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.279103 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.001 local terms energy: -168.243770 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -606.062981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.062981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268302 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.002 local terms energy: -165.501539 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -51.609 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -588.988319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.988319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252745 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.000 local terms energy: -154.633185 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.147 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: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -579.193516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390726 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.045 local terms energy: -151.075097 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.920 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -577.572570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083457 (E_RNA) where: Base-Base interactions energy: -433.698 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.002 local terms energy: -145.163969 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -573.835929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.835929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122848 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.003 local terms energy: -147.456893 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.643 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -562.617767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.617767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989981 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.198 local terms energy: -135.792561 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -521.077265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.077265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.785244 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -146.223 Base-Backbone interact. energy: 0.573 local terms energy: -140.515924 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -536.166091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.166091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.487102 (E_RNA) where: Base-Base interactions energy: -400.225 where: short stacking energy: -150.249 Base-Backbone interact. energy: 1.781 local terms energy: -140.522430 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA) out arg RESULTS//1/H87-59d88448_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -614.967918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.967918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.123138 (E_RNA) where: Base-Base interactions energy: -446.989 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.003 local terms energy: -168.131797 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -51.611 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: 444 Temperature: 0.950000 Total energy: -598.150297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248128 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.049 local terms energy: -159.945729 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -594.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205797 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.000 local terms energy: -156.488925 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -589.203497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.203497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483419 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.270 local terms energy: -156.217442 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -582.836615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.041722 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.003 local terms energy: -149.825186 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.148 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -572.949860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.949860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.382360 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.006 local terms energy: -149.942332 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -51.018 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -569.429806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674508 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.001 local terms energy: -146.211872 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -561.889407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486903 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.041 local terms energy: -150.682486 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -552.129442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.129442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.511487 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.001 local terms energy: -133.774829 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -485.239261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.718788 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -142.968 Base-Backbone interact. energy: 0.690 local terms energy: -125.414484 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 1.480 (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